data_4ZU # _chem_comp.id 4ZU _chem_comp.name "6-bromanyl-1H-indole-2-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 2015-07-02 _chem_comp.pdbx_modified_date 2016-08-05 _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 4ZU _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 5CC3 _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 4ZU O01 O1 O 0 1 N N N 34.917 77.434 64.869 5.132 -0.591 -0.005 O01 4ZU 1 4ZU C02 C1 C 0 1 N N N 34.488 76.349 64.643 4.318 0.312 -0.002 C02 4ZU 2 4ZU O03 O2 O 0 1 N N N 34.429 75.361 65.636 4.734 1.595 -0.007 O03 4ZU 3 4ZU C04 C2 C 0 1 Y N N 33.454 76.240 63.565 2.881 0.007 0.001 C04 4ZU 4 4ZU C05 C3 C 0 1 Y N N 33.285 77.194 62.425 2.341 -1.241 0.002 C05 4ZU 5 4ZU C06 C4 C 0 1 Y N N 32.117 76.637 61.594 0.933 -1.100 0.005 C06 4ZU 6 4ZU C07 C5 C 0 1 Y N N 31.450 77.151 60.282 -0.126 -2.019 0.001 C07 4ZU 7 4ZU C08 C6 C 0 1 Y N N 30.268 76.349 59.685 -1.414 -1.571 -0.001 C08 4ZU 8 4ZU C09 C7 C 0 1 Y N N 29.789 75.048 60.400 -1.689 -0.208 0.001 C09 4ZU 9 4ZU BR10 BR1 BR 0 0 N N N 28.294 74.026 59.742 -3.485 0.386 -0.002 BR10 4ZU 10 4ZU C11 C8 C 0 1 Y N N 30.437 74.542 61.685 -0.666 0.715 0.005 C11 4ZU 11 4ZU C12 C9 C 0 1 Y N N 31.626 75.370 62.276 0.657 0.281 0.007 C12 4ZU 12 4ZU N13 N1 N 0 1 Y N N 32.409 75.099 63.480 1.863 0.941 0.011 N13 4ZU 13 4ZU H1 H1 H 0 1 N N N 34.772 75.709 66.451 5.689 1.747 -0.013 H1 4ZU 14 4ZU H2 H2 H 0 1 N N N 33.862 78.086 62.227 2.888 -2.172 -0.001 H2 4ZU 15 4ZU H3 H3 H 0 1 N N N 31.806 78.049 59.799 0.078 -3.080 -0.001 H3 4ZU 16 4ZU H4 H4 H 0 1 N N N 29.780 76.687 58.783 -2.228 -2.281 -0.004 H4 4ZU 17 4ZU H5 H5 H 0 1 N N N 30.087 73.643 62.170 -0.889 1.772 0.007 H5 4ZU 18 4ZU H6 H6 H 0 1 N N N 32.294 74.336 64.116 1.980 1.904 0.013 H6 4ZU 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 4ZU C08 C07 DOUB Y N 1 4ZU C08 C09 SING Y N 2 4ZU BR10 C09 SING N N 3 4ZU C07 C06 SING Y N 4 4ZU C09 C11 DOUB Y N 5 4ZU C06 C12 DOUB Y N 6 4ZU C06 C05 SING Y N 7 4ZU C11 C12 SING Y N 8 4ZU C12 N13 SING Y N 9 4ZU C05 C04 DOUB Y N 10 4ZU N13 C04 SING Y N 11 4ZU C04 C02 SING N N 12 4ZU C02 O01 DOUB N N 13 4ZU C02 O03 SING N N 14 4ZU O03 H1 SING N N 15 4ZU C05 H2 SING N N 16 4ZU C07 H3 SING N N 17 4ZU C08 H4 SING N N 18 4ZU C11 H5 SING N N 19 4ZU N13 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 4ZU InChI InChI 1.03 "InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)" 4ZU InChIKey InChI 1.03 SVBVYRYROZWKNJ-UHFFFAOYSA-N 4ZU SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2cc(Br)ccc2c1" 4ZU SMILES CACTVS 3.385 "OC(=O)c1[nH]c2cc(Br)ccc2c1" 4ZU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc2c1cc([nH]2)C(=O)O)Br" 4ZU SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc2c1cc([nH]2)C(=O)O)Br" # 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 4ZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-bromanyl-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 4ZU "Create component" 2015-07-02 RCSB 4ZU "Initial release" 2016-08-10 RCSB #