data_J6N # _chem_comp.id J6N _chem_comp.name "(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl N3 O2" _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 315.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6N _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 6QMD _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 J6N N3 N1 N 0 1 Y N N 2.955 65.013 29.150 -4.455 2.017 -0.963 N3 J6N 1 J6N C5 C1 C 0 1 Y N N 4.775 64.826 27.952 -2.683 0.779 -0.922 C5 J6N 2 J6N C6 C2 C 0 1 Y N N 5.837 64.434 27.108 -1.591 -0.052 -1.205 C6 J6N 3 J6N C7 C3 C 0 1 Y N N 6.919 65.304 26.898 -0.746 -0.427 -0.201 C7 J6N 4 J6N C8 C4 C 0 1 Y N N 6.925 66.549 27.536 -0.956 0.005 1.102 C8 J6N 5 J6N C10 C5 C 0 1 Y N N 4.814 66.063 28.564 -2.890 1.213 0.399 C10 J6N 6 J6N C13 C6 C 0 1 N N N 7.763 63.934 24.881 0.420 -2.519 0.442 C13 J6N 7 J6N C20 C7 C 0 1 Y N N 11.266 63.532 28.503 4.059 0.873 -0.013 C20 J6N 8 J6N C22 C8 C 0 1 Y N N 9.998 63.038 28.671 3.664 0.464 -1.275 C22 J6N 9 J6N C1 C9 C 0 1 N N N 3.213 67.244 30.141 -4.637 2.685 1.506 C1 J6N 10 J6N N2 N2 N 0 1 Y N N 3.687 66.158 29.295 -4.017 2.000 0.369 N2 J6N 11 J6N N4 N3 N 0 1 Y N N 3.623 64.206 28.331 -3.664 1.303 -1.684 N4 J6N 12 J6N C9 C10 C 0 1 Y N N 5.883 66.939 28.367 -2.014 0.816 1.404 C9 J6N 13 J6N C11 C11 C 0 1 N N R 8.086 64.926 25.999 0.427 -1.321 -0.510 C11 J6N 14 J6N C14 C12 C 0 1 N N N 6.625 64.380 23.977 -0.802 -3.361 0.182 C14 J6N 15 J6N O15 O1 O 0 1 N N N 5.871 63.487 23.534 -1.587 -3.036 -0.677 O15 J6N 16 J6N O16 O2 O 0 1 N N N 6.513 65.604 23.733 -1.019 -4.471 0.904 O16 J6N 17 J6N C17 C13 C 0 1 Y N N 9.225 64.441 26.878 1.708 -0.547 -0.335 C17 J6N 18 J6N C18 C14 C 0 1 Y N N 10.519 64.929 26.726 2.107 -0.148 0.927 C18 J6N 19 J6N C19 C15 C 0 1 Y N N 11.540 64.472 27.540 3.279 0.566 1.088 C19 J6N 20 J6N CL CL1 CL 0 0 N N N 12.549 62.956 29.528 5.535 1.764 0.189 CL J6N 21 J6N C23 C16 C 0 1 Y N N 8.977 63.489 27.862 2.489 -0.245 -1.435 C23 J6N 22 J6N H27 H1 H 0 1 N N N 5.817 63.468 26.625 -1.418 -0.394 -2.215 H27 J6N 23 J6N H28 H2 H 0 1 N N N 7.756 67.220 27.379 -0.277 -0.302 1.883 H28 J6N 24 J6N H31 H3 H 0 1 N N N 7.486 62.973 25.339 1.316 -3.118 0.279 H31 J6N 25 J6N H30 H4 H 0 1 N N N 8.664 63.800 24.264 0.403 -2.163 1.473 H30 J6N 26 J6N H34 H5 H 0 1 N N N 9.800 62.299 29.433 4.274 0.700 -2.134 H34 J6N 27 J6N H24 H6 H 0 1 N N N 2.246 66.968 30.586 -5.373 2.027 1.969 H24 J6N 28 J6N H25 H7 H 0 1 N N N 3.944 67.431 30.941 -3.871 2.944 2.236 H25 J6N 29 J6N H26 H8 H 0 1 N N N 3.091 68.154 29.535 -5.129 3.593 1.158 H26 J6N 30 J6N H29 H9 H 0 1 N N N 5.899 67.904 28.853 -2.170 1.147 2.420 H29 J6N 31 J6N H12 H10 H 0 1 N N N 8.428 65.852 25.513 0.354 -1.675 -1.539 H12 J6N 32 J6N H1 H11 H 0 1 N N N 5.768 65.746 23.161 -1.816 -4.978 0.701 H1 J6N 33 J6N H32 H12 H 0 1 N N N 10.728 65.669 25.968 1.501 -0.391 1.787 H32 J6N 34 J6N H33 H13 H 0 1 N N N 12.544 64.851 27.419 3.587 0.885 2.073 H33 J6N 35 J6N H35 H14 H 0 1 N N N 7.978 63.101 27.993 2.177 -0.558 -2.421 H35 J6N 36 # # 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 J6N O15 C14 DOUB N N 1 J6N O16 C14 SING N N 2 J6N C14 C13 SING N N 3 J6N C13 C11 SING N N 4 J6N C11 C17 SING N N 5 J6N C11 C7 SING N N 6 J6N C18 C17 DOUB Y N 7 J6N C18 C19 SING Y N 8 J6N C17 C23 SING Y N 9 J6N C7 C6 DOUB Y N 10 J6N C7 C8 SING Y N 11 J6N C6 C5 SING Y N 12 J6N C8 C9 DOUB Y N 13 J6N C19 C20 DOUB Y N 14 J6N C23 C22 DOUB Y N 15 J6N C5 N4 SING Y N 16 J6N C5 C10 DOUB Y N 17 J6N N4 N3 DOUB Y N 18 J6N C9 C10 SING Y N 19 J6N C20 C22 SING Y N 20 J6N C20 CL SING N N 21 J6N C10 N2 SING Y N 22 J6N N3 N2 SING Y N 23 J6N N2 C1 SING N N 24 J6N C6 H27 SING N N 25 J6N C8 H28 SING N N 26 J6N C13 H31 SING N N 27 J6N C13 H30 SING N N 28 J6N C22 H34 SING N N 29 J6N C1 H24 SING N N 30 J6N C1 H25 SING N N 31 J6N C1 H26 SING N N 32 J6N C9 H29 SING N N 33 J6N C11 H12 SING N N 34 J6N O16 H1 SING N N 35 J6N C18 H32 SING N N 36 J6N C19 H33 SING N N 37 J6N C23 H35 SING N N 38 # # 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 J6N InChI InChI 1.03 "InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1" J6N InChIKey InChI 1.03 LCHKWRPFWJXZAW-CYBMUJFWSA-N J6N SMILES_CANONICAL CACTVS 3.385 "Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3" J6N SMILES CACTVS 3.385 "Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3" J6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl" J6N SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl" # _pdbx_chem_comp_identifier.comp_id J6N _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})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-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 J6N "Create component" 2019-02-07 RCSB J6N "Initial release" 2019-04-24 RCSB ##