data_3ZB # _chem_comp.id 3ZB _chem_comp.name "5-chloro-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 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 2014-12-11 _chem_comp.pdbx_modified_date 2015-03-20 _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 195.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZB _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 4X8U _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 3ZB C1 C1 C 0 1 Y N N 9.528 34.782 29.123 -0.077 0.953 0.001 C1 3ZB 1 3ZB C2 C2 C 0 1 Y N N 9.401 34.411 27.772 0.162 -0.435 0.002 C2 3ZB 2 3ZB N3 N1 N 0 1 Y N N 9.178 36.113 29.233 -1.440 1.136 0.003 N3 3ZB 3 3ZB C4 C3 C 0 1 Y N N 9.897 33.863 30.100 1.002 1.833 0.004 C4 3ZB 4 3ZB C5 C4 C 0 1 Y N N 8.974 35.584 27.064 -1.102 -1.072 0.004 C5 3ZB 5 3ZB C6 C5 C 0 1 Y N N 9.622 33.085 27.418 1.479 -0.913 0.001 C6 3ZB 6 3ZB C7 C6 C 0 1 Y N N 8.831 36.588 27.984 -2.055 -0.101 -0.002 C7 3ZB 7 3ZB C8 C7 C 0 1 Y N N 10.103 32.536 29.728 2.288 1.340 0.002 C8 3ZB 8 3ZB C9 C8 C 0 1 Y N N 9.952 32.167 28.399 2.521 -0.030 -0.002 C9 3ZB 9 3ZB C10 C9 C 0 1 N N N 8.415 38.003 27.863 -3.505 -0.332 -0.002 C10 3ZB 10 3ZB CL CL1 CL 0 0 N N N 10.128 30.490 27.958 4.152 -0.625 -0.003 CL 3ZB 11 3ZB O12 O1 O 0 1 N N N 8.246 38.423 26.633 -4.354 0.716 -0.009 O12 3ZB 12 3ZB O13 O2 O 0 1 N N N 8.191 38.693 28.859 -3.941 -1.467 0.004 O13 3ZB 13 3ZB H14 H1 H 0 1 N N N 9.176 36.646 30.079 -1.895 1.993 0.006 H14 3ZB 14 3ZB H15 H2 H 0 1 N N N 10.021 34.172 31.127 0.831 2.899 0.008 H15 3ZB 15 3ZB H16 H3 H 0 1 N N N 8.798 35.661 26.001 -1.279 -2.137 0.006 H16 3ZB 16 3ZB H17 H4 H 0 1 N N N 9.537 32.774 26.387 1.670 -1.976 0.002 H17 3ZB 17 3ZB H18 H5 H 0 1 N N N 10.378 31.800 30.469 3.123 2.025 0.004 H18 3ZB 18 3ZB H19 H6 H 0 1 N N N 7.932 39.320 26.644 -5.300 0.515 -0.008 H19 3ZB 19 # 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 3ZB O12 C10 SING N N 1 3ZB C5 C2 SING Y N 2 3ZB C5 C7 DOUB Y N 3 3ZB C6 C2 DOUB Y N 4 3ZB C6 C9 SING Y N 5 3ZB C2 C1 SING Y N 6 3ZB C10 C7 SING N N 7 3ZB C10 O13 DOUB N N 8 3ZB CL C9 SING N N 9 3ZB C7 N3 SING Y N 10 3ZB C9 C8 DOUB Y N 11 3ZB C1 N3 SING Y N 12 3ZB C1 C4 DOUB Y N 13 3ZB C8 C4 SING Y N 14 3ZB N3 H14 SING N N 15 3ZB C4 H15 SING N N 16 3ZB C5 H16 SING N N 17 3ZB C6 H17 SING N N 18 3ZB C8 H18 SING N N 19 3ZB O12 H19 SING N N 20 # 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 3ZB SMILES ACDLabs 12.01 "O=C(O)c2cc1cc(Cl)ccc1n2" 3ZB InChI InChI 1.03 "InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)" 3ZB InChIKey InChI 1.03 FUQOTYRCMBZFOL-UHFFFAOYSA-N 3ZB SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2ccc(Cl)cc2c1" 3ZB SMILES CACTVS 3.385 "OC(=O)c1[nH]c2ccc(Cl)cc2c1" 3ZB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)cc([nH]2)C(=O)O" 3ZB SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)cc([nH]2)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 3ZB "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-1H-indole-2-carboxylic acid" 3ZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-chloranyl-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 3ZB "Create component" 2014-12-11 RCSB 3ZB "Initial release" 2015-03-25 RCSB #