data_SX1 # _chem_comp.id SX1 _chem_comp.name "2-amino-5-bromobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 2008-03-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 216.032 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SX1 _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 3CIZ _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 SX1 O1 O1 O 0 1 N N N -37.321 67.961 29.678 2.362 2.399 -0.092 O1 SX1 1 SX1 C7 C7 C 0 1 N N N -37.000 69.117 29.902 2.606 1.077 0.009 C7 SX1 2 SX1 O2 O2 O 0 1 N N N -37.682 70.125 29.323 3.749 0.677 0.109 O2 SX1 3 SX1 C6 C6 C 0 1 Y N N -35.879 69.568 30.771 1.488 0.118 -0.002 C6 SX1 4 SX1 C1 C1 C 0 1 Y N N -35.130 70.746 30.528 1.742 -1.262 -0.015 C1 SX1 5 SX1 N1 N1 N 0 1 N N N -35.375 71.610 29.444 3.049 -1.732 -0.018 N1 SX1 6 SX1 C5 C5 C 0 1 Y N N -35.571 68.758 31.883 0.168 0.577 0.007 C5 SX1 7 SX1 C4 C4 C 0 1 Y N N -34.527 69.113 32.740 -0.873 -0.325 -0.003 C4 SX1 8 SX1 BR1 BR1 BR 0 0 N N N -34.090 68.030 34.232 -2.659 0.298 0.009 BR1 SX1 9 SX1 C3 C3 C 0 1 Y N N -33.789 70.271 32.504 -0.619 -1.689 -0.022 C3 SX1 10 SX1 C2 C2 C 0 1 Y N N -34.086 71.082 31.406 0.679 -2.157 -0.025 C2 SX1 11 SX1 HO1 HO1 H 0 1 N N N -38.061 67.947 29.083 3.127 2.989 -0.080 HO1 SX1 12 SX1 HN1 HN1 H 0 1 N N N -35.433 72.552 29.774 3.788 -1.110 0.072 HN1 SX1 13 SX1 HN1A HN1A H 0 0 N N N -34.629 71.534 28.782 3.223 -2.681 -0.109 HN1A SX1 14 SX1 H5 H5 H 0 1 N N N -36.143 67.862 32.072 -0.036 1.638 0.023 H5 SX1 15 SX1 H3 H3 H 0 1 N N N -32.985 70.542 33.172 -1.442 -2.388 -0.031 H3 SX1 16 SX1 H2 H2 H 0 1 N N N -33.507 71.977 31.230 0.868 -3.220 -0.036 H2 SX1 17 # 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 SX1 O1 C7 SING N N 1 SX1 O1 HO1 SING N N 2 SX1 O2 C7 DOUB N N 3 SX1 C7 C6 SING N N 4 SX1 C1 C6 DOUB Y N 5 SX1 C6 C5 SING Y N 6 SX1 N1 C1 SING N N 7 SX1 C1 C2 SING Y N 8 SX1 N1 HN1 SING N N 9 SX1 N1 HN1A SING N N 10 SX1 C5 C4 DOUB Y N 11 SX1 C5 H5 SING N N 12 SX1 C3 C4 SING Y N 13 SX1 C4 BR1 SING N N 14 SX1 C2 C3 DOUB Y N 15 SX1 C3 H3 SING N N 16 SX1 C2 H2 SING N N 17 # 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 SX1 SMILES ACDLabs 10.04 "Brc1cc(C(=O)O)c(N)cc1" SX1 SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(Br)cc1C(O)=O" SX1 SMILES CACTVS 3.341 "Nc1ccc(Br)cc1C(O)=O" SX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Br)C(=O)O)N" SX1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Br)C(=O)O)N" SX1 InChI InChI 1.03 "InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)" SX1 InChIKey InChI 1.03 CUKXRHLWPSBCTI-UHFFFAOYSA-N # 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 SX1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-5-bromobenzoic acid" SX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-5-bromo-benzoic 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 SX1 "Create component" 2008-03-13 RCSB SX1 "Modify aromatic_flag" 2011-06-04 RCSB SX1 "Modify descriptor" 2011-06-04 RCSB #