data_J6H # _chem_comp.id J6H _chem_comp.name "(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2019-04-19 _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 277.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6H _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 6QMC _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 J6H C2 C1 C 0 1 N N N 17.930 65.029 24.485 0.333 3.127 0.011 C2 J6H 1 J6H C5 C2 C 0 1 N N S 17.060 63.959 26.653 -0.731 0.929 -0.418 C5 J6H 2 J6H C6 C3 C 0 1 Y N N 17.047 64.161 28.163 0.576 0.192 -0.281 C6 J6H 3 J6H C7 C4 C 0 1 Y N N 18.193 63.883 28.904 1.045 -0.156 0.972 C7 J6H 4 J6H C8 C5 C 0 1 Y N N 18.204 64.059 30.275 2.244 -0.832 1.098 C8 J6H 5 J6H C11 C6 C 0 1 Y N N 15.932 64.795 30.208 2.503 -0.815 -1.284 C11 J6H 6 J6H C12 C7 C 0 1 Y N N 15.916 64.620 28.835 1.304 -0.139 -1.409 C12 J6H 7 J6H C13 C8 C 0 1 N N N 15.700 63.511 26.118 -1.864 0.020 -0.016 C13 J6H 8 J6H C14 C9 C 0 1 N N N 14.919 64.332 25.312 -1.996 -0.403 1.314 C14 J6H 9 J6H C15 C10 C 0 1 N N N 13.716 63.896 24.857 -3.020 -1.215 1.666 C15 J6H 10 J6H C19 C11 C 0 1 N N N 15.211 62.250 26.433 -2.776 -0.396 -0.942 C19 J6H 11 J6H O1 O1 O 0 1 N N N 17.532 65.946 23.733 1.006 2.857 -0.956 O1 J6H 12 J6H O3 O2 O 0 1 N N N 18.534 64.013 24.094 0.520 4.289 0.656 O3 J6H 13 J6H C4 C12 C 0 1 N N N 17.640 65.196 25.970 -0.720 2.161 0.489 C4 J6H 14 J6H C9 C13 C 0 1 Y N N 17.080 64.511 30.914 2.976 -1.159 -0.030 C9 J6H 15 J6H CL1 CL1 CL 0 0 N N N 17.103 64.730 32.643 4.482 -2.007 0.128 CL10 J6H 16 J6H N16 N1 N 0 1 N N N 13.256 62.660 25.177 -3.926 -1.628 0.744 N16 J6H 17 J6H C17 C14 C 0 1 N N N 13.950 61.782 25.961 -3.823 -1.244 -0.543 C17 J6H 18 J6H O18 O3 O 0 1 N N N 13.448 60.654 26.209 -4.646 -1.623 -1.360 O18 J6H 19 J6H H20 H1 H 0 1 N N N 17.761 63.135 26.453 -0.866 1.241 -1.454 H20 J6H 20 J6H H24 H2 H 0 1 N N N 19.081 63.527 28.403 0.474 0.099 1.852 H24 J6H 21 J6H H25 H3 H 0 1 N N N 19.097 63.840 30.841 2.611 -1.104 2.077 H25 J6H 22 J6H H26 H4 H 0 1 N N N 15.051 65.151 30.722 3.073 -1.071 -2.164 H26 J6H 23 J6H H27 H5 H 0 1 N N N 15.017 64.842 28.279 0.936 0.130 -2.387 H27 J6H 24 J6H H28 H6 H 0 1 N N N 15.270 65.319 25.047 -1.281 -0.082 2.057 H28 J6H 25 J6H H29 H7 H 0 1 N N N 13.117 64.542 24.232 -3.116 -1.538 2.692 H29 J6H 26 J6H H30 H8 H 0 1 N N N 15.807 61.601 27.058 -2.694 -0.077 -1.970 H30 J6H 27 J6H H1 H9 H 0 1 N N N 18.639 64.050 23.151 1.208 4.876 0.312 H1 J6H 28 J6H H22 H10 H 0 1 N N N 18.582 65.456 26.475 -0.497 1.857 1.512 H22 J6H 29 J6H H23 H11 H 0 1 N N N 16.921 66.020 26.088 -1.697 2.644 0.458 H23 J6H 30 J6H H21 H12 H 0 1 N N N 12.365 62.378 24.821 -4.654 -2.210 1.014 H21 J6H 31 # # 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 J6H O1 C2 DOUB N N 1 J6H O3 C2 SING N N 2 J6H C2 C4 SING N N 3 J6H C15 N16 SING N N 4 J6H C15 C14 DOUB N N 5 J6H N16 C17 SING N N 6 J6H C14 C13 SING N N 7 J6H C17 O18 DOUB N N 8 J6H C17 C19 SING N N 9 J6H C4 C5 SING N N 10 J6H C13 C19 DOUB N N 11 J6H C13 C5 SING N N 12 J6H C5 C6 SING N N 13 J6H C6 C12 DOUB Y N 14 J6H C6 C7 SING Y N 15 J6H C12 C11 SING Y N 16 J6H C7 C8 DOUB Y N 17 J6H C11 C9 DOUB Y N 18 J6H C8 C9 SING Y N 19 J6H C9 CL1 SING N N 20 J6H C5 H20 SING N N 21 J6H C7 H24 SING N N 22 J6H C8 H25 SING N N 23 J6H C11 H26 SING N N 24 J6H C12 H27 SING N N 25 J6H C14 H28 SING N N 26 J6H C15 H29 SING N N 27 J6H C19 H30 SING N N 28 J6H O3 H1 SING N N 29 J6H C4 H22 SING N N 30 J6H C4 H23 SING N N 31 J6H N16 H21 SING N N 32 # # 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 J6H InChI InChI 1.03 "InChI=1S/C14H12ClNO3/c15-11-3-1-9(2-4-11)12(8-14(18)19)10-5-6-16-13(17)7-10/h1-7,12H,8H2,(H,16,17)(H,18,19)/t12-/m0/s1" J6H InChIKey InChI 1.03 RZFNRBHPNHJUJR-LBPRGKRZSA-N J6H SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2" J6H SMILES CACTVS 3.385 "OC(=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2" J6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@H](CC(=O)O)C2=CC(=O)NC=C2)Cl" J6H SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(CC(=O)O)C2=CC(=O)NC=C2)Cl" # _pdbx_chem_comp_identifier.comp_id J6H _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~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic 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 J6H "Create component" 2019-02-07 RCSB J6H "Initial release" 2019-04-24 RCSB ##