data_PQT # _chem_comp.id PQT _chem_comp.name "(3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-27 _chem_comp.pdbx_modified_date 2020-05-08 _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 225.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQT _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 6YV0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 PQT C1 C1 C 0 1 Y N N 1.562 -4.257 4.422 -1.091 1.649 -0.350 C1 PQT 1 PQT C2 C2 C 0 1 Y N N 1.611 -5.240 5.403 -1.150 0.274 -0.166 C2 PQT 2 PQT C3 C3 C 0 1 Y N N 0.514 -6.090 5.569 -2.359 -0.328 0.164 C3 PQT 3 PQT C4 C4 C 0 1 Y N N -0.595 -5.972 4.749 -3.497 0.443 0.306 C4 PQT 4 PQT C5 C5 C 0 1 Y N N -0.627 -4.991 3.777 -3.434 1.812 0.120 C5 PQT 5 PQT C6 C6 C 0 1 N N N 3.702 -4.248 6.371 1.052 -0.082 0.652 C6 PQT 6 PQT C8 C7 C 0 1 N N N 4.897 -6.297 6.061 2.123 -0.427 -1.492 C8 PQT 7 PQT C9 C8 C 0 1 N N N 3.467 -6.615 6.466 0.595 -0.327 -1.654 C9 PQT 8 PQT C10 C9 C 0 1 N N N 6.105 -4.169 5.501 3.551 0.149 0.493 C10 PQT 9 PQT O1 O1 O 0 1 N N N 5.916 -2.883 5.363 4.780 -0.175 0.059 O1 PQT 10 PQT N N1 N 0 1 N N N 2.757 -5.355 6.230 0.003 -0.502 -0.310 N PQT 11 PQT C C10 C 0 1 Y N N 0.442 -4.134 3.619 -2.232 2.414 -0.202 C PQT 12 PQT O O2 O 0 1 N N N 6.984 -4.792 4.937 3.405 1.071 1.260 O PQT 13 PQT C7 C11 C 0 1 N N R 5.120 -4.822 6.438 2.354 -0.637 0.022 C7 PQT 14 PQT CL CL1 CL 0 0 N N N 0.476 -7.267 6.838 -2.439 -2.047 0.395 CL PQT 15 PQT H1 H1 H 0 1 N N N 2.399 -3.588 4.286 -0.153 2.120 -0.606 H1 PQT 16 PQT H2 H2 H 0 1 N N N -1.432 -6.644 4.869 -4.437 -0.024 0.561 H2 PQT 17 PQT H3 H3 H 0 1 N N N -1.493 -4.895 3.138 -4.324 2.412 0.231 H3 PQT 18 PQT H4 H4 H 0 1 N N N 3.615 -3.574 5.506 1.093 1.005 0.726 H4 PQT 19 PQT H5 H5 H 0 1 N N N 3.484 -3.690 7.294 0.879 -0.526 1.633 H5 PQT 20 PQT H6 H6 H 0 1 N N N 5.030 -6.440 4.978 2.508 -1.276 -2.055 H6 PQT 21 PQT H7 H7 H 0 1 N N N 5.602 -6.943 6.605 2.599 0.496 -1.823 H7 PQT 22 PQT H8 H8 H 0 1 N N N 3.053 -7.422 5.844 0.327 0.652 -2.053 H8 PQT 23 PQT H9 H9 H 0 1 N N N 3.413 -6.904 7.526 0.241 -1.110 -2.325 H9 PQT 24 PQT H10 H10 H 0 1 N N N 6.564 -2.530 4.765 5.516 0.357 0.389 H10 PQT 25 PQT H11 H11 H 0 1 N N N 0.405 -3.362 2.864 -2.186 3.484 -0.345 H11 PQT 26 PQT H12 H12 H 0 1 N N N 5.492 -4.761 7.471 2.473 -1.696 0.251 H12 PQT 27 # # 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 PQT C C5 DOUB Y N 1 PQT C C1 SING Y N 2 PQT C5 C4 SING Y N 3 PQT C1 C2 DOUB Y N 4 PQT C4 C3 DOUB Y N 5 PQT O C10 DOUB N N 6 PQT O1 C10 SING N N 7 PQT C2 C3 SING Y N 8 PQT C2 N SING N N 9 PQT C10 C7 SING N N 10 PQT C3 CL SING N N 11 PQT C8 C7 SING N N 12 PQT C8 C9 SING N N 13 PQT N C6 SING N N 14 PQT N C9 SING N N 15 PQT C6 C7 SING N N 16 PQT C1 H1 SING N N 17 PQT C4 H2 SING N N 18 PQT C5 H3 SING N N 19 PQT C6 H4 SING N N 20 PQT C6 H5 SING N N 21 PQT C8 H6 SING N N 22 PQT C8 H7 SING N N 23 PQT C9 H8 SING N N 24 PQT C9 H9 SING N N 25 PQT O1 H10 SING N N 26 PQT C H11 SING N N 27 PQT C7 H12 SING N N 28 # # 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 PQT InChI InChI 1.03 "InChI=1S/C11H12ClNO2/c12-9-3-1-2-4-10(9)13-6-5-8(7-13)11(14)15/h1-4,8H,5-7H2,(H,14,15)/t8-/m1/s1" PQT InChIKey InChI 1.03 FPGYADRKFPWWLU-MRVPVSSYSA-N PQT SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCN(C1)c2ccccc2Cl" PQT SMILES CACTVS 3.385 "OC(=O)[CH]1CCN(C1)c2ccccc2Cl" PQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N2CC[C@H](C2)C(=O)O)Cl" PQT SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N2CCC(C2)C(=O)O)Cl" # _pdbx_chem_comp_identifier.comp_id PQT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PQT "Create component" 2020-04-27 PDBE PQT "Initial release" 2020-05-13 RCSB ##