data_8NZ # _chem_comp.id 8NZ _chem_comp.name "5-bromanyl-1~{H}-indole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-14 _chem_comp.pdbx_modified_date 2018-03-02 _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 240.053 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NZ _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 5N5L _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 8NZ C2 C1 C 0 1 N N N -186.946 83.651 -0.925 2.996 -1.381 -0.001 C2 8NZ 1 8NZ C3 C2 C 0 1 Y N N -186.708 83.132 -2.310 2.462 -0.015 0.000 C3 8NZ 2 8NZ C4 C3 C 0 1 Y N N -185.527 82.638 -2.815 3.183 1.144 -0.003 C4 8NZ 3 8NZ C5 C4 C 0 1 Y N N -186.974 82.583 -4.520 1.030 1.781 0.001 C5 8NZ 4 8NZ C6 C5 C 0 1 Y N N -187.600 82.435 -5.752 -0.188 2.454 0.002 C6 8NZ 5 8NZ C7 C6 C 0 1 Y N N -188.936 82.792 -5.865 -1.367 1.742 0.002 C7 8NZ 6 8NZ C8 C7 C 0 1 Y N N -189.613 83.280 -4.754 -1.355 0.354 0.000 C8 8NZ 7 8NZ O1 O1 O 0 1 N N N -185.898 83.477 -0.125 4.330 -1.584 0.001 O1 8NZ 8 8NZ BR BR1 BR 0 0 N N N -191.461 83.703 -4.900 -2.986 -0.602 -0.000 BR 8NZ 9 8NZ C9 C8 C 0 1 Y N N -188.998 83.440 -3.529 -0.158 -0.331 -0.001 C9 8NZ 10 8NZ C10 C9 C 0 1 Y N N -187.659 83.093 -3.399 1.041 0.378 -0.002 C10 8NZ 11 8NZ N N1 N 0 1 Y N N -185.681 82.314 -4.134 2.343 2.206 -0.000 N 8NZ 12 8NZ O2 O2 O 0 1 N N N -187.965 84.165 -0.548 2.237 -2.331 0.002 O2 8NZ 13 8NZ H1 H1 H 0 1 N N N -184.613 82.523 -2.252 4.261 1.205 -0.006 H1 8NZ 14 8NZ H2 H2 H 0 1 N N N -187.058 82.050 -6.603 -0.209 3.534 0.004 H2 8NZ 15 8NZ H3 H3 H 0 1 N N N -189.447 82.691 -6.811 -2.310 2.269 0.004 H3 8NZ 16 8NZ H4 H4 H 0 1 N N N -186.100 83.815 0.740 4.634 -2.502 0.004 H4 8NZ 17 8NZ H5 H5 H 0 1 N N N -189.549 83.829 -2.685 -0.151 -1.411 -0.003 H5 8NZ 18 8NZ H6 H6 H 0 1 N N N -184.966 81.940 -4.725 2.624 3.134 0.001 H6 8NZ 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 8NZ C7 C6 DOUB Y N 1 8NZ C7 C8 SING Y N 2 8NZ C6 C5 SING Y N 3 8NZ BR C8 SING N N 4 8NZ C8 C9 DOUB Y N 5 8NZ C5 N SING Y N 6 8NZ C5 C10 DOUB Y N 7 8NZ N C4 SING Y N 8 8NZ C9 C10 SING Y N 9 8NZ C10 C3 SING Y N 10 8NZ C4 C3 DOUB Y N 11 8NZ C3 C2 SING N N 12 8NZ C2 O2 DOUB N N 13 8NZ C2 O1 SING N N 14 8NZ C4 H1 SING N N 15 8NZ C6 H2 SING N N 16 8NZ C7 H3 SING N N 17 8NZ O1 H4 SING N N 18 8NZ C9 H5 SING N N 19 8NZ N H6 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 8NZ InChI InChI 1.03 "InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)" 8NZ InChIKey InChI 1.03 JVZMBSGNSAHFCY-UHFFFAOYSA-N 8NZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c[nH]c2ccc(Br)cc12" 8NZ SMILES CACTVS 3.385 "OC(=O)c1c[nH]c2ccc(Br)cc12" 8NZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Br)c(c[nH]2)C(=O)O" 8NZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Br)c(c[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 8NZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-1~{H}-indole-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 8NZ "Create component" 2017-02-14 EBI 8NZ "Initial release" 2018-03-07 RCSB #