data_27B # _chem_comp.id 27B _chem_comp.name "1-bromonaphthalene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-29 _chem_comp.pdbx_modified_date 2013-09-13 _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 251.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27B _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 4K4R _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 27B O14 O14 O 0 1 N N N -9.301 -35.903 41.437 2.895 0.176 -0.005 O14 27B 1 27B C12 C12 C 0 1 N N N -8.476 -35.696 42.353 2.269 1.217 -0.001 C12 27B 2 27B O13 O13 O 0 1 N N N -7.562 -36.512 42.602 2.921 2.396 -0.003 O13 27B 3 27B C11 C11 C 0 1 Y N N -8.614 -34.474 43.211 0.794 1.191 -0.001 C11 27B 4 27B C2 C2 C 0 1 Y N N -8.654 -33.188 42.685 0.127 -0.025 0.000 C2 27B 5 27B BR1 BR1 BR 0 0 N N N -8.507 -32.900 40.806 1.099 -1.647 0.002 BR1 27B 6 27B C10 C10 C 0 1 Y N N -8.719 -34.671 44.592 0.073 2.400 0.003 C10 27B 7 27B C9 C9 C 0 1 Y N N -8.862 -33.584 45.431 -1.284 2.401 0.004 C9 27B 8 27B C8 C8 C 0 1 Y N N -8.903 -32.287 44.911 -1.990 1.184 0.000 C8 27B 9 27B C3 C3 C 0 1 Y N N -8.799 -32.087 43.531 -1.278 -0.042 0.001 C3 27B 10 27B C7 C7 C 0 1 Y N N -9.044 -31.200 45.767 -3.395 1.162 0.001 C7 27B 11 27B C6 C6 C 0 1 Y N N -9.089 -29.910 45.267 -4.051 -0.031 -0.003 C6 27B 12 27B C5 C5 C 0 1 Y N N -8.980 -29.697 43.896 -3.351 -1.235 -0.008 C5 27B 13 27B C4 C4 C 0 1 Y N N -8.831 -30.784 43.035 -1.990 -1.254 0.002 C4 27B 14 27B H1 H1 H 0 1 N N N -7.623 -37.249 42.005 3.888 2.362 -0.007 H1 27B 15 27B H2 H2 H 0 1 N N N -8.688 -35.670 45.001 0.607 3.338 0.006 H2 27B 16 27B H3 H3 H 0 1 N N N -8.943 -33.737 46.497 -1.822 3.338 0.009 H3 27B 17 27B H4 H4 H 0 1 N N N -9.119 -31.364 46.832 -3.951 2.087 0.005 H4 27B 18 27B H5 H5 H 0 1 N N N -9.208 -29.072 45.938 -5.131 -0.044 -0.002 H5 27B 19 27B H6 H6 H 0 1 N N N -9.011 -28.693 43.500 -3.896 -2.168 -0.011 H6 27B 20 27B H7 H7 H 0 1 N N N -8.739 -30.615 41.972 -1.460 -2.195 0.003 H7 27B 21 # 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 27B BR1 C2 SING N N 1 27B O14 C12 DOUB N N 2 27B C12 O13 SING N N 3 27B C12 C11 SING N N 4 27B C2 C11 DOUB Y N 5 27B C2 C3 SING Y N 6 27B C4 C3 DOUB Y N 7 27B C4 C5 SING Y N 8 27B C11 C10 SING Y N 9 27B C3 C8 SING Y N 10 27B C5 C6 DOUB Y N 11 27B C10 C9 DOUB Y N 12 27B C8 C9 SING Y N 13 27B C8 C7 DOUB Y N 14 27B C6 C7 SING Y N 15 27B O13 H1 SING N N 16 27B C10 H2 SING N N 17 27B C9 H3 SING N N 18 27B C7 H4 SING N N 19 27B C6 H5 SING N N 20 27B C5 H6 SING N N 21 27B C4 H7 SING N N 22 # 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 27B SMILES ACDLabs 12.01 "O=C(O)c2ccc1ccccc1c2Br" 27B InChI InChI 1.03 "InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)" 27B InChIKey InChI 1.03 VUVIRKAVBZITDO-UHFFFAOYSA-N 27B SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1Br" 27B SMILES CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1Br" 27B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc(c2Br)C(=O)O" 27B SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc(c2Br)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 27B "SYSTEMATIC NAME" ACDLabs 12.01 "1-bromonaphthalene-2-carboxylic acid" 27B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-bromanylnaphthalene-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 27B "Create component" 2013-04-29 RCSB 27B "Initial release" 2013-09-18 RCSB #