data_B23 # _chem_comp.id B23 _chem_comp.name "5-(2-NITROPHENYL)-2-FUROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 233.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B23 _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 ? _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 B23 OAN OAN O 0 1 N N N 1.666 0.218 9.324 3.566 1.124 -1.226 OAN B23 1 B23 CAE CAE C 0 1 N N N 0.718 0.031 8.530 3.528 0.101 -0.347 CAE B23 2 B23 OAO OAO O 0 1 N N N 0.848 -0.097 7.294 4.562 -0.338 0.120 OAO B23 3 B23 CAA CAA C 0 1 Y N N -0.703 -0.056 9.091 2.244 -0.481 0.043 CAA B23 4 B23 OAM OAM O 0 1 Y N N -1.812 -0.206 8.313 1.029 -0.090 -0.398 OAM B23 5 B23 CAC CAC C 0 1 Y N N -1.051 0.007 10.372 2.063 -1.527 0.923 CAC B23 6 B23 CAD CAD C 0 1 Y N N -2.376 -0.101 10.431 0.685 -1.753 1.002 CAD B23 7 B23 CAB CAB C 0 1 Y N N -2.857 -0.230 9.194 0.081 -0.850 0.175 CAB B23 8 B23 CAF CAF C 0 1 Y N N -4.153 -0.455 8.747 -1.373 -0.729 -0.054 CAF B23 9 B23 CAG CAG C 0 1 Y N N -4.312 -1.287 7.648 -2.129 -1.861 -0.367 CAG B23 10 B23 CAJ CAJ C 0 1 Y N N -5.585 -1.634 7.192 -3.487 -1.741 -0.579 CAJ B23 11 B23 CAI CAI C 0 1 Y N N -6.702 -1.139 7.851 -4.100 -0.504 -0.482 CAI B23 12 B23 CAK CAK C 0 1 Y N N -6.544 -0.303 8.947 -3.356 0.621 -0.172 CAK B23 13 B23 CAH CAH C 0 1 Y N N -5.274 0.051 9.397 -1.999 0.515 0.048 CAH B23 14 B23 NAL NAL N 1 1 N N N -5.196 0.970 10.360 -1.206 1.719 0.386 NAL B23 15 B23 OAQ OAQ O -1 1 N N N -3.965 1.575 10.727 -1.753 2.803 0.474 OAQ B23 16 B23 OAP OAP O 0 1 N N N -6.389 1.418 10.985 -0.006 1.624 0.575 OAP B23 17 B23 HOAN HOAN H 0 0 N N N 2.484 0.246 8.841 4.458 1.441 -1.423 HOAN B23 18 B23 HAC HAC H 0 1 N N N -0.381 0.124 11.211 2.836 -2.068 1.448 HAC B23 19 B23 HAD HAD H 0 1 N N N -2.967 -0.087 11.335 0.192 -2.504 1.602 HAD B23 20 B23 HAG HAG H 0 1 N N N -3.440 -1.671 7.139 -1.652 -2.827 -0.443 HAG B23 21 B23 HAJ HAJ H 0 1 N N N -5.700 -2.281 6.335 -4.073 -2.615 -0.822 HAJ B23 22 B23 HAI HAI H 0 1 N N N -7.692 -1.404 7.511 -5.163 -0.417 -0.649 HAI B23 23 B23 HAK HAK H 0 1 N N N -7.416 0.078 9.457 -3.840 1.583 -0.099 HAK B23 24 # 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 B23 OAN CAE SING N N 1 B23 OAN HOAN SING N N 2 B23 CAE OAO DOUB N N 3 B23 CAE CAA SING N N 4 B23 CAA OAM SING Y N 5 B23 CAA CAC DOUB Y N 6 B23 OAM CAB SING Y N 7 B23 CAC CAD SING Y N 8 B23 CAC HAC SING N N 9 B23 CAD CAB DOUB Y N 10 B23 CAD HAD SING N N 11 B23 CAB CAF SING Y N 12 B23 CAF CAG SING Y N 13 B23 CAF CAH DOUB Y N 14 B23 CAG CAJ DOUB Y N 15 B23 CAG HAG SING N N 16 B23 CAJ CAI SING Y N 17 B23 CAJ HAJ SING N N 18 B23 CAI CAK DOUB Y N 19 B23 CAI HAI SING N N 20 B23 CAK CAH SING Y N 21 B23 CAK HAK SING N N 22 B23 CAH NAL SING N N 23 B23 NAL OAQ SING N N 24 B23 NAL OAP DOUB N N 25 # 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 B23 SMILES ACDLabs 10.04 "O=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2" B23 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O" B23 SMILES CACTVS 3.341 "OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O" B23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]" B23 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]" B23 InChI InChI 1.03 "InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)" B23 InChIKey InChI 1.03 XUFDYUSOQQYQRL-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 B23 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2-nitrophenyl)furan-2-carboxylic acid" B23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-nitrophenyl)furan-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 B23 "Create component" 2007-06-26 RCSB B23 "Modify aromatic_flag" 2011-06-04 RCSB B23 "Modify descriptor" 2011-06-04 RCSB #