data_ZOH # _chem_comp.id ZOH _chem_comp.name "(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-03-17 _chem_comp.pdbx_modified_date 2023-03-24 _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 343.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZOH _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 7FVH _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 ZOH N1 N1 N 0 1 N N N -19.875 16.958 27.644 -1.985 0.935 0.512 N1 ZOH 1 ZOH N3 N2 N 0 1 N N N -18.446 13.076 24.901 2.759 0.817 -0.332 N3 ZOH 2 ZOH C4 C1 C 0 1 Y N N -20.059 18.188 29.721 -4.173 1.638 -0.235 C4 ZOH 3 ZOH C5 C2 C 0 1 Y N N -20.549 17.894 28.459 -3.327 0.642 0.236 C5 ZOH 4 ZOH C6 C3 C 0 1 N N N -19.995 15.599 27.794 -1.057 -0.040 0.458 C6 ZOH 5 ZOH C7 C4 C 0 1 N N N -19.206 13.366 27.183 0.690 1.664 0.646 C7 ZOH 6 ZOH C8 C5 C 0 1 N N N -19.418 12.618 25.896 1.751 1.881 -0.440 C8 ZOH 7 ZOH C10 C6 C 0 1 N N S -18.457 15.348 25.855 1.261 -0.803 0.710 C10 ZOH 8 ZOH C13 C7 C 0 1 Y N N -16.560 12.667 23.339 5.076 0.048 -0.220 C13 ZOH 9 ZOH C15 C8 C 0 1 Y N N -14.991 13.810 22.255 6.125 -1.895 -0.633 C15 ZOH 10 ZOH C17 C9 C 0 1 Y N N -21.714 18.512 28.027 -3.812 -0.644 0.433 C17 ZOH 11 ZOH C1 C10 C 0 1 N N N -22.912 20.190 32.201 -7.716 -1.561 -0.333 C1 ZOH 12 ZOH O1 O1 O 0 1 N N N -22.533 20.607 30.893 -7.285 -0.218 -0.563 O1 ZOH 13 ZOH C2 C11 C 0 1 Y N N -21.874 19.705 30.101 -5.982 0.065 -0.300 C2 ZOH 14 ZOH C3 C12 C 0 1 Y N N -20.712 19.090 30.540 -5.497 1.349 -0.502 C3 ZOH 15 ZOH O2 O2 O 0 1 N N N -20.718 15.114 28.667 -1.398 -1.194 0.282 O2 ZOH 16 ZOH N2 N3 N 0 1 N N N -19.280 14.813 26.964 0.249 0.263 0.598 N2 ZOH 17 ZOH C9 C13 C 0 1 N N N -18.616 14.505 24.609 2.317 -0.584 -0.380 C9 ZOH 18 ZOH C11 C14 C 0 1 N N N -17.010 15.490 26.290 0.595 -2.166 0.510 C11 ZOH 19 ZOH C12 C15 C 0 1 N N N -17.545 12.238 24.340 4.065 1.120 -0.196 C12 ZOH 20 ZOH O3 O3 O 0 1 N N N -17.537 11.052 24.661 4.409 2.277 -0.055 O3 ZOH 21 ZOH C14 C16 C 0 1 Y N N -15.730 13.833 23.368 4.965 -1.265 -0.873 C14 ZOH 22 ZOH O4 O4 O 0 1 Y N N -15.287 12.701 21.516 6.918 -1.095 0.096 O4 ZOH 23 ZOH C16 C17 C 0 1 Y N N -16.244 12.014 22.185 6.314 0.069 0.354 C16 ZOH 24 ZOH C18 C18 C 0 1 Y N N -22.379 19.407 28.845 -5.135 -0.932 0.160 C18 ZOH 25 ZOH H6 H1 H 0 1 N N N -19.279 17.304 26.919 -1.723 1.842 0.739 H6 ZOH 26 ZOH H5 H2 H 0 1 N N N -19.157 17.707 30.069 -3.797 2.638 -0.387 H5 ZOH 27 ZOH H8 H3 H 0 1 N N N -18.215 13.113 27.588 1.120 1.878 1.625 H8 ZOH 28 ZOH H7 H4 H 0 1 N N N -19.983 13.070 27.904 -0.158 2.324 0.467 H7 ZOH 29 ZOH H10 H5 H 0 1 N N N -19.283 11.540 26.071 2.227 2.851 -0.297 H10 ZOH 30 ZOH H9 H6 H 0 1 N N N -20.437 12.805 25.527 1.281 1.842 -1.423 H9 ZOH 31 ZOH H13 H7 H 0 1 N N N -18.828 16.356 25.619 1.726 -0.764 1.695 H13 ZOH 32 ZOH H18 H8 H 0 1 N N N -14.265 14.560 21.980 6.380 -2.888 -0.972 H18 ZOH 33 ZOH H20 H9 H 0 1 N N N -22.104 18.292 27.044 -3.154 -1.419 0.799 H20 ZOH 34 ZOH H3 H10 H 0 1 N N N -23.428 21.015 32.714 -7.137 -2.241 -0.958 H3 ZOH 35 ZOH H1 H11 H 0 1 N N N -23.586 19.324 32.129 -7.568 -1.816 0.716 H1 ZOH 36 ZOH H2 H12 H 0 1 N N N -22.014 19.909 32.771 -8.774 -1.651 -0.582 H2 ZOH 37 ZOH H4 H13 H 0 1 N N N -20.318 19.315 31.520 -6.157 2.125 -0.860 H4 ZOH 38 ZOH H12 H14 H 0 1 N N N -17.860 14.812 23.871 1.884 -0.798 -1.357 H12 ZOH 39 ZOH H11 H15 H 0 1 N N N -19.621 14.668 24.193 3.168 -1.242 -0.203 H11 ZOH 40 ZOH H15 H16 H 0 1 N N N -16.958 16.111 27.197 -0.034 -2.136 -0.380 H15 ZOH 41 ZOH H16 H17 H 0 1 N N N -16.592 14.495 26.502 1.363 -2.931 0.387 H16 ZOH 42 ZOH H14 H18 H 0 1 N N N -16.431 15.967 25.486 -0.017 -2.403 1.380 H14 ZOH 43 ZOH H17 H19 H 0 1 N N N -15.706 14.587 24.141 4.122 -1.644 -1.431 H17 ZOH 44 ZOH H19 H20 H 0 1 N N N -16.690 11.088 21.854 6.734 0.887 0.920 H19 ZOH 45 ZOH H21 H21 H 0 1 N N N -23.292 19.874 28.505 -5.511 -1.933 0.313 H21 ZOH 46 # 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 ZOH C1 O1 SING N N 1 ZOH O1 C2 SING N N 2 ZOH C2 C3 DOUB Y N 3 ZOH C3 C4 SING Y N 4 ZOH C4 C5 DOUB Y N 5 ZOH C5 N1 SING N N 6 ZOH N1 C6 SING N N 7 ZOH C6 O2 DOUB N N 8 ZOH C6 N2 SING N N 9 ZOH N2 C7 SING N N 10 ZOH C7 C8 SING N N 11 ZOH C8 N3 SING N N 12 ZOH N3 C9 SING N N 13 ZOH C9 C10 SING N N 14 ZOH C10 C11 SING N N 15 ZOH N3 C12 SING N N 16 ZOH C12 O3 DOUB N N 17 ZOH C12 C13 SING N N 18 ZOH C13 C14 SING Y N 19 ZOH C14 C15 DOUB Y N 20 ZOH C15 O4 SING Y N 21 ZOH O4 C16 SING Y N 22 ZOH C5 C17 SING Y N 23 ZOH C17 C18 DOUB Y N 24 ZOH C2 C18 SING Y N 25 ZOH N2 C10 SING N N 26 ZOH C13 C16 DOUB Y N 27 ZOH N1 H6 SING N N 28 ZOH C4 H5 SING N N 29 ZOH C7 H8 SING N N 30 ZOH C7 H7 SING N N 31 ZOH C8 H10 SING N N 32 ZOH C8 H9 SING N N 33 ZOH C10 H13 SING N N 34 ZOH C15 H18 SING N N 35 ZOH C17 H20 SING N N 36 ZOH C1 H3 SING N N 37 ZOH C1 H1 SING N N 38 ZOH C1 H2 SING N N 39 ZOH C3 H4 SING N N 40 ZOH C9 H12 SING N N 41 ZOH C9 H11 SING N N 42 ZOH C11 H15 SING N N 43 ZOH C11 H16 SING N N 44 ZOH C11 H14 SING N N 45 ZOH C14 H17 SING N N 46 ZOH C16 H19 SING N N 47 ZOH C18 H21 SING N N 48 # 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 ZOH SMILES ACDLabs 12.01 "O=C(N1CCN(C(=O)Nc2ccc(OC)cc2)C(C)C1)c1ccoc1" ZOH InChI InChI 1.06 "InChI=1S/C18H21N3O4/c1-13-11-20(17(22)14-7-10-25-12-14)8-9-21(13)18(23)19-15-3-5-16(24-2)6-4-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,23)/t13-/m1/s1" ZOH InChIKey InChI 1.06 FLLJHTLLVKMXOG-CYBMUJFWSA-N ZOH SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NC(=O)N2CCN(C[C@@H]2C)C(=O)c3cocc3)cc1" ZOH SMILES CACTVS 3.385 "COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3cocc3)cc1" ZOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3" ZOH SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3" # 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 ZOH "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide" ZOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-4-(furan-3-ylcarbonyl)-~{N}-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZOH "Create component" 2023-03-17 RCSB ZOH "Initial release" 2023-03-29 RCSB #