data_S1O # _chem_comp.id S1O _chem_comp.name "{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-06-23 _chem_comp.pdbx_modified_date 2022-07-08 _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 299.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S1O _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 5SOT _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 S1O C02 C1 C 0 1 N N N -46.134 -24.718 -0.583 -2.874 2.919 0.492 C02 S1O 1 S1O C03 C2 C 0 1 Y N N -46.398 -26.125 -0.101 -3.021 1.419 0.478 C03 S1O 2 S1O C04 C3 C 0 1 Y N N -45.479 -27.157 -0.226 -2.056 0.513 0.199 C04 S1O 3 S1O C06 C4 C 0 1 N N S -45.412 -29.573 0.452 -1.977 -1.993 0.092 C06 S1O 4 S1O C07 C5 C 0 1 N N N -44.036 -29.553 0.014 -1.986 -2.332 -1.402 C07 S1O 5 S1O C08 C6 C 0 1 N N N -43.112 -29.046 1.022 -1.188 -1.268 -2.162 C08 S1O 6 S1O C09 C7 C 0 1 N N N -43.763 -28.280 2.195 0.236 -1.210 -1.605 C09 S1O 7 S1O C11 C8 C 0 1 Y N N -45.094 -29.031 4.305 1.463 -0.694 0.333 C11 S1O 8 S1O C12 C9 C 0 1 Y N N -46.369 -28.964 4.939 2.330 0.251 -0.236 C12 S1O 9 S1O C13 C10 C 0 1 Y N N -47.717 -28.841 4.529 2.244 1.203 -1.342 C13 S1O 10 S1O C14 C11 C 0 1 Y N N -48.517 -28.838 5.669 3.424 1.842 -1.397 C14 S1O 11 S1O C16 C12 C 0 1 Y N N -46.429 -29.031 6.308 3.618 0.401 0.312 C16 S1O 12 S1O C18 C13 C 0 1 Y N N -44.110 -29.211 6.391 3.114 -1.234 1.851 C18 S1O 13 S1O C20 C14 C 0 1 N N N -45.524 -30.024 1.925 -0.530 -1.914 0.584 C20 S1O 14 S1O N05 N1 N 0 1 Y N N -46.031 -28.205 0.337 -2.638 -0.703 0.306 N05 S1O 15 S1O N10 N2 N 0 1 N N N -44.963 -28.960 2.856 0.190 -0.883 -0.174 N10 S1O 16 S1O N15 N3 N 0 1 Y N N -47.725 -28.954 6.728 4.254 1.372 -0.412 N15 S1O 17 S1O N17 N4 N 0 1 Y N N -45.274 -29.155 7.007 3.961 -0.360 1.350 N17 S1O 18 S1O N19 N5 N 0 1 Y N N -44.012 -29.152 5.067 1.898 -1.408 1.367 N19 S1O 19 S1O N21 N6 N 0 1 Y N N -47.254 -27.885 0.816 -3.873 -0.533 0.628 N21 S1O 20 S1O N22 N7 N 0 1 Y N N -47.473 -26.568 0.546 -4.131 0.722 0.744 N22 S1O 21 S1O O01 O1 O 0 1 N N N -44.945 -24.481 0.093 -1.530 3.269 0.153 O01 S1O 22 S1O H022 H1 H 0 0 N N N -46.005 -24.673 -1.674 -3.558 3.359 -0.234 H022 S1O 23 S1O H021 H2 H 0 0 N N N -46.929 -24.021 -0.278 -3.107 3.298 1.487 H021 S1O 24 S1O H041 H3 H 0 0 N N N -44.506 -27.107 -0.692 -1.027 0.719 -0.058 H041 S1O 25 S1O H061 H4 H 0 0 N N N -45.987 -30.275 -0.169 -2.507 -2.770 0.643 H061 S1O 26 S1O H072 H5 H 0 0 N N N -43.738 -30.580 -0.246 -1.529 -3.309 -1.556 H072 S1O 27 S1O H071 H6 H 0 0 N N N -43.964 -28.913 -0.878 -3.013 -2.346 -1.766 H071 S1O 28 S1O H081 H7 H 0 0 N N N -42.563 -29.903 1.440 -1.154 -1.527 -3.220 H081 S1O 29 S1O H082 H8 H 0 0 N N N -42.406 -28.366 0.523 -1.667 -0.297 -2.039 H082 S1O 30 S1O H092 H9 H 0 0 N N N -42.994 -28.130 2.967 0.719 -2.178 -1.740 H092 S1O 31 S1O H091 H10 H 0 0 N N N -44.097 -27.303 1.815 0.802 -0.444 -2.134 H091 S1O 32 S1O H131 H11 H 0 0 N N N -48.065 -28.763 3.510 1.395 1.361 -1.990 H131 S1O 33 S1O H141 H12 H 0 0 N N N -49.594 -28.756 5.688 3.680 2.612 -2.110 H141 S1O 34 S1O H181 H13 H 0 0 N N N -43.210 -29.308 6.979 3.428 -1.834 2.693 H181 S1O 35 S1O H201 H14 H 0 0 N N N -46.582 -30.197 2.170 -0.521 -1.659 1.644 H201 S1O 36 S1O H202 H15 H 0 0 N N N -44.958 -30.958 2.061 -0.044 -2.878 0.438 H202 S1O 37 S1O H151 H16 H 0 0 N N N -48.029 -28.981 7.680 5.159 1.681 -0.253 H151 S1O 38 S1O H011 H17 H 0 0 N N N -44.634 -23.606 -0.109 -1.362 4.221 0.142 H011 S1O 39 # 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 S1O C02 C03 SING N N 1 S1O C02 O01 SING N N 2 S1O C04 C03 DOUB Y N 3 S1O C04 N05 SING Y N 4 S1O C03 N22 SING Y N 5 S1O C07 C06 SING N N 6 S1O C07 C08 SING N N 7 S1O N05 C06 SING N N 8 S1O N05 N21 SING Y N 9 S1O C06 C20 SING N N 10 S1O N22 N21 DOUB Y N 11 S1O C08 C09 SING N N 12 S1O C20 N10 SING N N 13 S1O C09 N10 SING N N 14 S1O N10 C11 SING N N 15 S1O C11 C12 DOUB Y N 16 S1O C11 N19 SING Y N 17 S1O C13 C12 SING Y N 18 S1O C13 C14 DOUB Y N 19 S1O C12 C16 SING Y N 20 S1O N19 C18 DOUB Y N 21 S1O C14 N15 SING Y N 22 S1O C16 N15 SING Y N 23 S1O C16 N17 DOUB Y N 24 S1O C18 N17 SING Y N 25 S1O C02 H022 SING N N 26 S1O C02 H021 SING N N 27 S1O C04 H041 SING N N 28 S1O C06 H061 SING N N 29 S1O C07 H072 SING N N 30 S1O C07 H071 SING N N 31 S1O C08 H081 SING N N 32 S1O C08 H082 SING N N 33 S1O C09 H092 SING N N 34 S1O C09 H091 SING N N 35 S1O C13 H131 SING N N 36 S1O C14 H141 SING N N 37 S1O C18 H181 SING N N 38 S1O C20 H201 SING N N 39 S1O C20 H202 SING N N 40 S1O N15 H151 SING N N 41 S1O O01 H011 SING N N 42 # 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 S1O SMILES ACDLabs 12.01 "OCc1cn(nn1)C1CN(CCC1)c1ncnc2[NH]ccc21" S1O InChI InChI 1.06 "InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m0/s1" S1O InChIKey InChI 1.06 ASNUGOSBOWLSJV-NSHDSACASA-N S1O SMILES_CANONICAL CACTVS 3.385 "OCc1cn(nn1)[C@H]2CCCN(C2)c3ncnc4[nH]ccc34" S1O SMILES CACTVS 3.385 "OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34" S1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)n4cc(nn4)CO" S1O SMILES "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO" # 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 S1O "SYSTEMATIC NAME" ACDLabs 12.01 "{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol" S1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[1-[(3~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,2,3-triazol-4-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S1O "Create component" 2022-06-23 RCSB S1O "Initial release" 2022-07-13 RCSB #