data_S3Y # _chem_comp.id S3Y _chem_comp.name "[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 213.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S3Y _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 5RAA _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 S3Y C02 C1 C 0 1 N N N -27.133 102.532 140.817 -4.224 0.990 -0.024 C02 S3Y 1 S3Y C03 C2 C 0 1 N N R -27.623 101.754 139.600 -2.897 0.306 -0.356 C03 S3Y 2 S3Y C04 C3 C 0 1 N N N -26.732 101.833 138.367 -1.788 0.767 0.615 C04 S3Y 3 S3Y C06 C4 C 0 1 Y N N -27.023 100.392 136.224 0.350 -0.258 0.572 C06 S3Y 4 S3Y C07 C5 C 0 1 Y N N -26.536 99.210 135.708 0.915 1.008 0.648 C07 S3Y 5 S3Y C08 C6 C 0 1 Y N N -26.404 99.096 134.334 2.243 1.191 0.317 C08 S3Y 6 S3Y C09 C7 C 0 1 Y N N -26.773 100.139 133.524 3.010 0.114 -0.091 C09 S3Y 7 S3Y C11 C8 C 0 1 Y N N -27.273 101.316 134.041 2.449 -1.149 -0.168 C11 S3Y 8 S3Y C12 C9 C 0 1 Y N N -27.387 101.445 135.397 1.123 -1.338 0.167 C12 S3Y 9 S3Y N05 N1 N 0 1 N N N -27.160 100.585 137.616 -0.994 -0.446 0.908 N05 S3Y 10 S3Y N13 N2 N 0 1 N N N -27.849 99.842 138.417 -1.581 -1.539 0.131 N13 S3Y 11 S3Y N14 N3 N 0 1 N N N -27.621 100.532 139.835 -2.981 -1.158 -0.100 N14 S3Y 12 S3Y O01 O1 O 0 1 N N N -27.682 101.933 141.958 -5.229 0.548 -0.939 O01 S3Y 13 S3Y CL10 CL1 CL 0 0 N N N -26.594 100.017 131.756 4.680 0.347 -0.508 CL10 S3Y 14 S3Y H021 H1 H 0 0 N N N -27.462 103.579 140.749 -4.521 0.735 0.993 H021 S3Y 15 S3Y H022 H2 H 0 0 N N N -26.035 102.496 140.867 -4.107 2.070 -0.108 H022 S3Y 16 S3Y H031 H3 H 0 0 N N N -28.621 102.130 139.329 -2.612 0.500 -1.390 H031 S3Y 17 S3Y H041 H4 H 0 0 N N N -26.931 102.744 137.783 -1.161 1.523 0.141 H041 S3Y 18 S3Y H042 H5 H 0 0 N N N -25.666 101.796 138.636 -2.228 1.162 1.531 H042 S3Y 19 S3Y H071 H6 H 0 0 N N N -26.264 98.393 136.359 0.317 1.849 0.966 H071 S3Y 20 S3Y H081 H7 H 0 0 N N N -26.011 98.188 133.902 2.684 2.175 0.376 H081 S3Y 21 S3Y H111 H8 H 0 0 N N N -27.569 102.122 133.386 3.050 -1.988 -0.488 H111 S3Y 22 S3Y H121 H9 H 0 0 N N N -27.760 102.365 135.824 0.687 -2.324 0.111 H121 S3Y 23 S3Y H131 H10 H 0 0 N N N -28.817 99.846 138.167 -1.091 -1.665 -0.742 H131 S3Y 24 S3Y H141 H11 H 0 0 N N N -28.360 100.294 140.465 -3.361 -1.643 -0.899 H141 S3Y 25 S3Y H011 H12 H 0 0 N N N -27.391 102.400 142.732 -6.100 0.942 -0.788 H011 S3Y 26 # # 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 S3Y C02 O01 SING N N 1 S3Y C03 C02 SING N N 2 S3Y C04 C03 SING N N 3 S3Y N05 C04 SING N N 4 S3Y C07 C06 DOUB Y N 5 S3Y C08 C07 SING Y N 6 S3Y C09 C08 DOUB Y N 7 S3Y CL10 C09 SING N N 8 S3Y C11 C09 SING Y N 9 S3Y C12 C11 DOUB Y N 10 S3Y C06 N05 SING N N 11 S3Y N13 N05 SING N N 12 S3Y N14 N13 SING N N 13 S3Y C03 N14 SING N N 14 S3Y C06 C12 SING Y N 15 S3Y C02 H021 SING N N 16 S3Y C02 H022 SING N N 17 S3Y C03 H031 SING N N 18 S3Y C04 H041 SING N N 19 S3Y C04 H042 SING N N 20 S3Y C07 H071 SING N N 21 S3Y C08 H081 SING N N 22 S3Y C11 H111 SING N N 23 S3Y C12 H121 SING N N 24 S3Y N13 H131 SING N N 25 S3Y N14 H141 SING N N 26 S3Y O01 H011 SING N N 27 # # 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 S3Y SMILES ACDLabs 12.01 "C(O)C1NNN(C1)c2ccc(cc2)Cl" S3Y InChI InChI 1.03 "InChI=1S/C9H12ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-4,8,11-12,14H,5-6H2" S3Y InChIKey InChI 1.03 JIARGTWLSPJECI-UHFFFAOYSA-N S3Y SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1CN(NN1)c2ccc(Cl)cc2" S3Y SMILES CACTVS 3.385 "OC[CH]1CN(NN1)c2ccc(Cl)cc2" S3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N2C[C@@H](NN2)CO)Cl" S3Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N2CC(NN2)CO)Cl" # # 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 S3Y "SYSTEMATIC NAME" ACDLabs 12.01 "[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol" S3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(4~{R})-1-(4-chlorophenyl)-1,2,3-triazolidin-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 S3Y "Create component" 2020-03-04 RCSB S3Y "Modify model coordinates code" 2020-03-06 RCSB S3Y "Other modification" 2020-03-24 RCSB S3Y "Initial release" 2020-04-22 RCSB ##