data_5BJ # _chem_comp.id 5BJ _chem_comp.name "4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-02 _chem_comp.pdbx_modified_date 2015-09-25 _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 287.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BJ _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 5DJP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5BJ C1 C1 C 0 1 Y N N 3.862 73.856 25.483 -0.978 0.847 0.040 C1 5BJ 1 5BJ C2 C2 C 0 1 Y N N 2.643 74.277 26.053 0.237 1.566 0.006 C2 5BJ 2 5BJ C3 C3 C 0 1 Y N N 4.443 72.631 25.804 -2.164 1.465 -0.398 C3 5BJ 3 5BJ C11 C4 C 0 1 Y N N 0.733 75.586 25.215 2.156 1.413 1.578 C11 5BJ 4 5BJ C12 C5 C 0 1 Y N N 2.591 72.107 27.241 -0.933 3.470 -0.886 C12 5BJ 5 5BJ C13 C6 C 0 1 N N N 7.091 73.742 23.630 -3.422 -1.836 0.562 C13 5BJ 6 5BJ C14 C7 C 0 1 Y N N 2.003 78.066 25.598 3.227 -0.774 0.224 C14 5BJ 7 5BJ C15 C8 C 0 1 Y N N 4.012 76.993 26.459 1.393 -0.697 -1.374 C15 5BJ 8 5BJ C16 C9 C 0 1 Y N N 0.052 76.766 24.887 3.333 0.818 2.015 C16 5BJ 9 5BJ C19 C10 C 0 1 Y N N 0.695 78.001 25.066 3.867 -0.252 1.362 C19 5BJ 10 5BJ C20 C11 C 0 1 Y N N 2.615 79.328 25.784 3.761 -1.872 -0.471 C20 5BJ 11 5BJ C21 C12 C 0 1 Y N N 4.622 78.241 26.623 1.932 -1.771 -2.016 C21 5BJ 12 5BJ C22 C13 C 0 1 Y N N 3.910 79.413 26.319 3.122 -2.346 -1.576 C22 5BJ 13 5BJ C4 C14 C 0 1 Y N N 4.865 74.475 24.538 -1.318 -0.461 0.449 C4 5BJ 14 5BJ C5 C15 C 0 1 Y N N 2.045 75.612 25.729 1.492 0.932 0.461 C5 5BJ 15 5BJ C6 C16 C 0 1 Y N N 2.015 73.364 26.937 0.243 2.875 -0.458 C6 5BJ 16 5BJ N7 N1 N 0 1 Y N N 5.609 72.516 25.142 -3.181 0.550 -0.257 N7 5BJ 17 5BJ C8 C17 C 0 1 Y N N 3.828 71.723 26.681 -2.125 2.779 -0.858 C8 5BJ 18 5BJ C9 C18 C 0 1 Y N N 5.853 73.573 24.407 -2.657 -0.618 0.263 C9 5BJ 19 5BJ C10 C19 C 0 1 Y N N 2.699 76.868 25.939 2.030 -0.176 -0.240 C10 5BJ 20 5BJ O17 O1 O 0 1 N N N 7.848 74.823 23.850 -4.751 -1.870 0.334 O17 5BJ 21 5BJ O18 O2 O 0 1 N N N 7.426 72.882 22.836 -2.857 -2.812 1.015 O18 5BJ 22 5BJ H1 H1 H 0 1 N N N 0.241 74.635 25.071 1.751 2.257 2.117 H1 5BJ 23 5BJ H2 H2 H 0 1 N N N 2.077 71.433 27.910 -0.916 4.489 -1.245 H2 5BJ 24 5BJ H3 H3 H 0 1 N N N 4.555 76.102 26.736 0.480 -0.250 -1.737 H3 5BJ 25 5BJ H4 H4 H 0 1 N N N -0.956 76.726 24.501 3.833 1.210 2.888 H4 5BJ 26 5BJ H5 H5 H 0 1 N N N 0.184 78.913 24.794 4.783 -0.699 1.719 H5 5BJ 27 5BJ H6 H6 H 0 1 N N N 2.084 80.229 25.514 4.674 -2.339 -0.130 H6 5BJ 28 5BJ H7 H7 H 0 1 N N N 5.638 78.303 26.983 1.439 -2.171 -2.890 H7 5BJ 29 5BJ H8 H8 H 0 1 N N N 4.359 80.379 26.497 3.534 -3.190 -2.109 H8 5BJ 30 5BJ H9 H9 H 0 1 N N N 4.801 75.444 24.065 -0.638 -1.203 0.839 H9 5BJ 31 5BJ H10 H10 H 0 1 N N N 1.073 73.634 27.390 1.168 3.431 -0.487 H10 5BJ 32 5BJ H11 H11 H 0 1 N N N 6.214 71.722 25.203 -4.112 0.701 -0.482 H11 5BJ 33 5BJ H12 H12 H 0 1 N N N 4.282 70.772 26.917 -3.033 3.257 -1.195 H12 5BJ 34 5BJ H13 H13 H 0 1 N N N 8.627 74.781 23.307 -5.211 -2.694 0.547 H13 5BJ 35 # 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 5BJ O18 C13 DOUB N N 1 5BJ C13 O17 SING N N 2 5BJ C13 C9 SING N N 3 5BJ C9 C4 DOUB Y N 4 5BJ C9 N7 SING Y N 5 5BJ C4 C1 SING Y N 6 5BJ C16 C19 DOUB Y N 7 5BJ C16 C11 SING Y N 8 5BJ C19 C14 SING Y N 9 5BJ N7 C3 SING Y N 10 5BJ C11 C5 DOUB Y N 11 5BJ C1 C3 DOUB Y N 12 5BJ C1 C2 SING Y N 13 5BJ C14 C20 DOUB Y N 14 5BJ C14 C10 SING Y N 15 5BJ C5 C10 SING Y N 16 5BJ C5 C2 SING N N 17 5BJ C20 C22 SING Y N 18 5BJ C3 C8 SING Y N 19 5BJ C10 C15 DOUB Y N 20 5BJ C2 C6 DOUB Y N 21 5BJ C22 C21 DOUB Y N 22 5BJ C15 C21 SING Y N 23 5BJ C8 C12 DOUB Y N 24 5BJ C6 C12 SING Y N 25 5BJ C11 H1 SING N N 26 5BJ C12 H2 SING N N 27 5BJ C15 H3 SING N N 28 5BJ C16 H4 SING N N 29 5BJ C19 H5 SING N N 30 5BJ C20 H6 SING N N 31 5BJ C21 H7 SING N N 32 5BJ C22 H8 SING N N 33 5BJ C4 H9 SING N N 34 5BJ C6 H10 SING N N 35 5BJ N7 H11 SING N N 36 5BJ C8 H12 SING N N 37 5BJ O17 H13 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 5BJ SMILES ACDLabs 12.01 "c14c(cccc1c3cccc2ccccc23)nc(C(O)=O)c4" 5BJ InChI InChI 1.03 "InChI=1S/C19H13NO2/c21-19(22)18-11-16-15(9-4-10-17(16)20-18)14-8-3-6-12-5-1-2-7-13(12)14/h1-11,20H,(H,21,22)" 5BJ InChIKey InChI 1.03 QVAVQSOUZBBMKK-UHFFFAOYSA-N 5BJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2cccc(c2c1)c3cccc4ccccc34" 5BJ SMILES CACTVS 3.385 "OC(=O)c1[nH]c2cccc(c2c1)c3cccc4ccccc34" 5BJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2c3cccc4c3cc([nH]4)C(=O)O" 5BJ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cccc2c3cccc4c3cc([nH]4)C(=O)O" # 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 5BJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid" 5BJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-naphthalen-1-yl-1H-indole-2-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 5BJ "Create component" 2015-09-02 EBI 5BJ "Initial release" 2015-09-30 RCSB #