data_A05 # _chem_comp.id A05 _chem_comp.name "5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 Cl 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 267.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A05 _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 A05 OAN OAN O 0 1 N N N 1.155 0.266 9.350 4.614 1.847 -1.058 OAN A05 1 A05 CAB CAB C 0 1 N N N 0.247 -0.082 8.561 4.577 0.745 -0.280 CAB A05 2 A05 OAO OAO O 0 1 N N N 0.418 -0.275 7.340 5.614 0.216 0.074 OAO A05 3 A05 CAA CAA C 0 1 Y N N -1.167 -0.280 9.106 3.291 0.187 0.138 CAA A05 4 A05 OAM OAM O 0 1 Y N N -2.207 -0.705 8.329 2.073 0.674 -0.183 OAM A05 5 A05 CAD CAD C 0 1 Y N N -1.619 -0.002 10.541 3.111 -0.932 0.924 CAD A05 6 A05 CAE CAE C 0 1 Y N N -3.062 -0.511 10.542 1.731 -1.102 1.072 CAE A05 7 A05 CAC CAC C 0 1 Y N N -3.350 -0.803 9.069 1.125 -0.095 0.377 CAC A05 8 A05 CAG CAG C 0 1 Y N N -4.521 -1.233 8.446 -0.332 0.113 0.258 CAG A05 9 A05 CAK CAK C 0 1 Y N N -4.376 -1.964 7.275 -0.885 1.369 0.514 CAK A05 10 A05 CAH CAH C 0 1 Y N N -5.366 -2.507 6.462 -2.247 1.556 0.401 CAH A05 11 A05 CAF CAF C 0 1 Y N N -6.773 -2.357 7.046 -3.066 0.503 0.035 CAF A05 12 A05 NAL NAL N 1 1 N N N -7.794 -2.896 6.388 -4.527 0.712 -0.084 NAL A05 13 A05 OAQ OAQ O -1 1 N N N -7.565 -3.585 5.167 -5.005 1.810 0.140 OAQ A05 14 A05 OAP OAP O 0 1 N N N -9.112 -2.774 6.904 -5.250 -0.213 -0.406 OAP A05 15 A05 CAI CAI C 0 1 Y N N -7.060 -1.609 8.350 -2.526 -0.745 -0.221 CAI A05 16 A05 CAJ CAJ C 0 1 Y N N -5.795 -0.985 8.943 -1.164 -0.946 -0.117 CAJ A05 17 A05 CLAR CLAR CL 0 0 N N N -6.021 0.069 10.296 -0.488 -2.511 -0.445 CLAR A05 18 A05 HOAN HOAN H 0 0 N N N 1.972 0.355 8.874 5.507 2.140 -1.282 HOAN A05 19 A05 HAD HAD H 0 1 N N N -1.059 0.442 11.351 3.886 -1.556 1.344 HAD A05 20 A05 HAE HAE H 0 1 N N N -3.723 -0.635 11.387 1.238 -1.884 1.630 HAE A05 21 A05 HAK HAK H 0 1 N N N -3.360 -2.134 6.952 -0.247 2.193 0.800 HAK A05 22 A05 HAH HAH H 0 1 N N N -5.163 -2.986 5.515 -2.675 2.528 0.599 HAH A05 23 A05 HAI HAI H 0 1 N N N -8.039 -1.531 8.798 -3.171 -1.563 -0.506 HAI A05 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 A05 OAN CAB SING N N 1 A05 OAN HOAN SING N N 2 A05 CAB OAO DOUB N N 3 A05 CAB CAA SING N N 4 A05 CAA OAM SING Y N 5 A05 CAA CAD DOUB Y N 6 A05 OAM CAC SING Y N 7 A05 CAD CAE SING Y N 8 A05 CAD HAD SING N N 9 A05 CAE CAC DOUB Y N 10 A05 CAE HAE SING N N 11 A05 CAC CAG SING Y N 12 A05 CAG CAK DOUB Y N 13 A05 CAG CAJ SING Y N 14 A05 CAK CAH SING Y N 15 A05 CAK HAK SING N N 16 A05 CAH CAF DOUB Y N 17 A05 CAH HAH SING N N 18 A05 CAF NAL SING N N 19 A05 CAF CAI SING Y N 20 A05 NAL OAQ SING N N 21 A05 NAL OAP DOUB N N 22 A05 CAI CAJ DOUB Y N 23 A05 CAI HAI SING N N 24 A05 CAJ CLAR SING 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 A05 SMILES ACDLabs 10.04 "O=C(O)c2oc(c1c(Cl)cc([N+]([O-])=O)cc1)cc2" A05 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O" A05 SMILES CACTVS 3.341 "OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O" A05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)O" A05 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)O" A05 InChI InChI 1.03 "InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)" A05 InChIKey InChI 1.03 HDIHNBCCQWMVBW-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 A05 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid" A05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-chloro-4-nitro-phenyl)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 A05 "Create component" 2007-06-26 RCSB A05 "Modify aromatic_flag" 2011-06-04 RCSB A05 "Modify descriptor" 2011-06-04 RCSB #