data_TZI # _chem_comp.id TZI _chem_comp.name "[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H35 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-07-29 _chem_comp.pdbx_modified_date 2022-11-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 514.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TZI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8DVB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal TZI N1 N1 N 0 1 N N N -1.804 -1.496 27.384 3.315 -0.352 -1.188 N1 TZI 1 TZI C4 C1 C 0 1 Y N N -1.647 2.682 26.730 4.133 3.659 -0.301 C4 TZI 2 TZI C5 C2 C 0 1 Y N N -1.709 1.171 26.850 3.770 2.350 -0.595 C5 TZI 3 TZI C6 C3 C 0 1 Y N N -2.823 0.543 26.619 3.514 1.468 0.430 C6 TZI 4 TZI C7 C4 C 0 1 N N N -0.422 0.499 27.272 3.698 1.972 -2.047 C7 TZI 5 TZI C8 C5 C 0 1 N N N -0.474 -1.010 27.089 2.966 0.644 -2.213 C8 TZI 6 TZI C10 C6 C 0 1 N N N -2.014 -2.591 28.314 3.819 -1.559 -1.516 C10 TZI 7 TZI C13 C7 C 0 1 Y N N 0.467 -5.152 29.831 5.952 -3.823 0.588 C13 TZI 8 TZI C15 C8 C 0 1 Y N N 0.724 -3.005 30.930 3.735 -3.786 1.507 C15 TZI 9 TZI C17 C9 C 0 1 N N N 0.262 -1.044 25.722 1.535 0.659 -2.740 C17 TZI 10 TZI C20 C10 C 0 1 Y N N -2.791 -0.991 24.302 1.231 -1.018 1.505 C20 TZI 11 TZI C21 C11 C 0 1 Y N N -3.057 -1.698 22.985 -0.108 -1.150 1.816 C21 TZI 12 TZI C22 C12 C 0 1 Y N N -3.649 -2.867 22.961 -1.052 -0.372 1.161 C22 TZI 13 TZI C24 C13 C 0 1 Y N N -3.859 -2.920 25.394 0.693 0.663 -0.116 C24 TZI 14 TZI C26 C14 C 0 1 N N R -4.427 -1.918 19.997 -4.712 0.048 1.225 C26 TZI 15 TZI C28 C15 C 0 1 N N N -6.162 -2.948 19.039 -6.614 -1.255 0.395 C28 TZI 16 TZI C1 C16 C 0 1 Y N N -4.064 1.346 26.217 3.637 1.893 1.749 C1 TZI 17 TZI C11 C17 C 0 1 Y N N -0.907 -3.292 29.128 4.243 -2.496 -0.454 C11 TZI 18 TZI C12 C18 C 0 1 Y N N -0.609 -4.525 28.956 5.561 -2.954 -0.410 C12 TZI 19 TZI C14 C19 C 0 1 Y N N 1.101 -4.470 30.750 5.042 -4.241 1.542 C14 TZI 20 TZI C16 C20 C 0 1 Y N N -0.201 -2.483 30.187 3.333 -2.912 0.518 C16 TZI 21 TZI C18 C21 C 0 1 N N N 0.842 -1.779 26.847 2.673 0.144 -3.625 C18 TZI 22 TZI C19 C22 C 0 1 Y N N -3.170 -1.569 25.409 1.632 -0.110 0.542 C19 TZI 23 TZI C2 C23 C 0 1 Y N N -4.004 2.635 26.087 4.001 3.188 2.043 C2 TZI 24 TZI C23 C24 C 0 1 Y N N -4.078 -3.527 24.259 -0.647 0.538 0.195 C23 TZI 25 TZI C25 C25 C 0 1 N N N -3.419 -3.016 20.575 -3.285 0.333 0.751 C25 TZI 26 TZI C27 C26 C 0 1 N N N -5.701 -2.326 20.288 -5.143 -1.384 0.832 C27 TZI 27 TZI C29 C27 C 0 1 N N N -4.290 -1.761 18.517 -5.729 0.937 0.467 C29 TZI 28 TZI C3 C28 C 0 1 Y N N -2.715 3.364 26.369 4.247 4.083 1.011 C3 TZI 29 TZI C30 C29 C 0 1 N N N -5.437 -2.764 17.076 -7.947 0.582 -0.472 C30 TZI 30 TZI C31 C30 C 0 1 N N N -6.870 -2.911 16.515 -9.314 -0.046 -0.192 C31 TZI 31 TZI C32 C31 C 0 1 N N N -6.932 -2.381 15.082 -10.306 0.388 -1.272 C32 TZI 32 TZI C9 C32 C 0 1 N N R -2.940 -0.938 26.752 3.094 0.037 0.209 C9 TZI 33 TZI F1 F1 F 0 1 N N N -6.811 -3.468 14.281 -11.556 -0.186 -1.015 F1 TZI 34 TZI N2 N2 N 0 1 N N N -5.520 -2.166 18.083 -6.994 0.165 0.565 N2 TZI 35 TZI O1 O1 O 0 1 N N N -3.085 -2.919 28.487 3.923 -1.876 -2.684 O1 TZI 36 TZI O2 O2 O 0 1 N N N -2.666 4.718 26.215 4.599 5.366 1.287 O2 TZI 37 TZI O3 O3 O 0 1 N N N -3.910 -3.552 21.771 -2.370 -0.501 1.465 O3 TZI 38 TZI H1 H1 H 0 1 N N N -0.724 3.201 26.941 4.332 4.352 -1.106 H1 TZI 39 TZI H2 H2 H 0 1 N N N 0.403 0.901 26.665 3.161 2.746 -2.596 H2 TZI 40 TZI H3 H3 H 0 1 N N N -0.238 0.721 28.334 4.708 1.882 -2.447 H3 TZI 41 TZI H4 H4 H 0 1 N N N 0.715 -6.193 29.689 6.970 -4.182 0.621 H4 TZI 42 TZI H5 H5 H 0 1 N N N 1.226 -2.404 31.674 3.030 -4.117 2.254 H5 TZI 43 TZI H6 H6 H 0 1 N N N 0.760 -0.137 25.347 0.841 -0.077 -2.334 H6 TZI 44 TZI H7 H7 H 0 1 N N N -0.178 -1.596 24.878 1.101 1.627 -2.990 H7 TZI 45 TZI H8 H8 H 0 1 N N N -2.299 -0.030 24.322 1.966 -1.620 2.018 H8 TZI 46 TZI H9 H9 H 0 1 N N N -2.755 -1.233 22.058 -0.421 -1.860 2.568 H9 TZI 47 TZI H10 H10 H 0 1 N N N -4.168 -3.379 26.321 1.009 1.371 -0.868 H10 TZI 48 TZI H11 H11 H 0 1 N N N -4.198 -0.959 20.485 -4.795 0.194 2.302 H11 TZI 49 TZI H12 H12 H 0 1 N N N -7.256 -2.886 18.940 -6.718 -1.545 -0.650 H12 TZI 50 TZI H13 H13 H 0 1 N N N -5.847 -4.000 18.974 -7.244 -1.888 1.020 H13 TZI 51 TZI H14 H14 H 0 1 N N N -4.998 0.834 26.040 3.445 1.197 2.553 H14 TZI 52 TZI H15 H15 H 0 1 N N N -1.113 -5.111 28.202 6.273 -2.628 -1.154 H15 TZI 53 TZI H16 H16 H 0 1 N N N 1.865 -4.930 31.360 5.352 -4.926 2.318 H16 TZI 54 TZI H17 H17 H 0 1 N N N -0.472 -1.447 30.329 2.315 -2.551 0.497 H17 TZI 55 TZI H18 H18 H 0 1 N N N 0.836 -2.879 26.839 2.988 0.774 -4.457 H18 TZI 56 TZI H19 H19 H 0 1 N N N 1.774 -1.421 27.308 2.728 -0.930 -3.800 H19 TZI 57 TZI H20 H20 H 0 1 N N N -4.879 3.187 25.776 4.093 3.507 3.070 H20 TZI 58 TZI H21 H21 H 0 1 N N N -4.561 -4.493 24.244 -1.380 1.145 -0.317 H21 TZI 59 TZI H22 H22 H 0 1 N N N -3.302 -3.824 19.838 -3.209 0.125 -0.317 H22 TZI 60 TZI H23 H23 H 0 1 N N N -2.442 -2.547 20.763 -3.043 1.379 0.935 H23 TZI 61 TZI H24 H24 H 0 1 N N N -6.336 -1.469 20.557 -4.534 -1.749 0.005 H24 TZI 62 TZI H25 H25 H 0 1 N N N -5.701 -3.055 21.112 -5.060 -2.053 1.688 H25 TZI 63 TZI H26 H26 H 0 1 N N N -3.492 -2.404 18.117 -5.831 1.906 0.955 H26 TZI 64 TZI H27 H27 H 0 1 N N N -4.091 -0.715 18.241 -5.431 1.061 -0.574 H27 TZI 65 TZI H28 H28 H 0 1 N N N -5.001 -3.757 17.262 -7.590 0.253 -1.448 H28 TZI 66 TZI H29 H29 H 0 1 N N N -4.807 -2.214 16.362 -8.039 1.668 -0.466 H29 TZI 67 TZI H30 H30 H 0 1 N N N -7.567 -2.339 17.145 -9.222 -1.133 -0.198 H30 TZI 68 TZI H31 H31 H 0 1 N N N -7.156 -3.973 16.522 -9.671 0.282 0.784 H31 TZI 69 TZI H32 H32 H 0 1 N N N -6.108 -1.676 14.898 -10.398 1.474 -1.265 H32 TZI 70 TZI H33 H33 H 0 1 N N N -7.893 -1.877 14.901 -9.949 0.059 -2.247 H33 TZI 71 TZI H34 H34 H 0 1 N N N -3.824 -1.148 27.371 3.677 -0.614 0.861 H34 TZI 72 TZI H36 H36 H 0 1 N N N -1.794 5.030 26.428 5.553 5.504 1.368 H36 TZI 73 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TZI F1 C32 SING N N 1 TZI C32 C31 SING N N 2 TZI C31 C30 SING N N 3 TZI C30 N2 SING N N 4 TZI N2 C29 SING N N 5 TZI N2 C28 SING N N 6 TZI C29 C26 SING N N 7 TZI C28 C27 SING N N 8 TZI C26 C27 SING N N 9 TZI C26 C25 SING N N 10 TZI C25 O3 SING N N 11 TZI O3 C22 SING N N 12 TZI C22 C21 DOUB Y N 13 TZI C22 C23 SING Y N 14 TZI C21 C20 SING Y N 15 TZI C23 C24 DOUB Y N 16 TZI C20 C19 DOUB Y N 17 TZI C24 C19 SING Y N 18 TZI C19 C9 SING N N 19 TZI C17 C18 SING N N 20 TZI C17 C8 SING N N 21 TZI C2 C1 DOUB Y N 22 TZI C2 C3 SING Y N 23 TZI O2 C3 SING N N 24 TZI C1 C6 SING Y N 25 TZI C3 C4 DOUB Y N 26 TZI C6 C9 SING N N 27 TZI C6 C5 DOUB Y N 28 TZI C4 C5 SING Y N 29 TZI C9 N1 SING N N 30 TZI C18 C8 SING N N 31 TZI C5 C7 SING N N 32 TZI C8 C7 SING N N 33 TZI C8 N1 SING N N 34 TZI N1 C10 SING N N 35 TZI C10 O1 DOUB N N 36 TZI C10 C11 SING N N 37 TZI C12 C11 DOUB Y N 38 TZI C12 C13 SING Y N 39 TZI C11 C16 SING Y N 40 TZI C13 C14 DOUB Y N 41 TZI C16 C15 DOUB Y N 42 TZI C14 C15 SING Y N 43 TZI C4 H1 SING N N 44 TZI C7 H2 SING N N 45 TZI C7 H3 SING N N 46 TZI C13 H4 SING N N 47 TZI C15 H5 SING N N 48 TZI C17 H6 SING N N 49 TZI C17 H7 SING N N 50 TZI C20 H8 SING N N 51 TZI C21 H9 SING N N 52 TZI C24 H10 SING N N 53 TZI C26 H11 SING N N 54 TZI C28 H12 SING N N 55 TZI C28 H13 SING N N 56 TZI C1 H14 SING N N 57 TZI C12 H15 SING N N 58 TZI C14 H16 SING N N 59 TZI C16 H17 SING N N 60 TZI C18 H18 SING N N 61 TZI C18 H19 SING N N 62 TZI C2 H20 SING N N 63 TZI C23 H21 SING N N 64 TZI C25 H22 SING N N 65 TZI C25 H23 SING N N 66 TZI C27 H24 SING N N 67 TZI C27 H25 SING N N 68 TZI C29 H26 SING N N 69 TZI C29 H27 SING N N 70 TZI C30 H28 SING N N 71 TZI C30 H29 SING N N 72 TZI C31 H30 SING N N 73 TZI C31 H31 SING N N 74 TZI C32 H32 SING N N 75 TZI C32 H33 SING N N 76 TZI C9 H34 SING N N 77 TZI O2 H36 SING N N 78 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TZI SMILES ACDLabs 12.01 "FCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1" TZI InChI InChI 1.06 "InChI=1S/C32H35FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-12,19,23,30,36H,4,13-18,20-22H2/t23-,30-/m1/s1" TZI InChIKey InChI 1.06 IBJKUVPBSMURBB-WVXBCFDCSA-N TZI SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[C@@H]6CCN(CCCF)C6)cc5" TZI SMILES CACTVS 3.385 "Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[CH]6CCN(CCCF)C6)cc5" TZI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OC[C@@H]6CCN(C6)CCCF" TZI SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCC6CCN(C6)CCCF" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier TZI "SYSTEMATIC NAME" ACDLabs 12.01 "[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone" TZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{R})-1-[4-[[(3~{R})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TZI "Create component" 2022-07-29 RCSB TZI "Initial release" 2022-11-16 RCSB #