data_951 # _chem_comp.id 951 _chem_comp.name "2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-03 _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 340.760 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 951 _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 3KVM _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 951 CAA CAA C 0 1 Y N N 32.110 -9.762 -21.776 -2.936 -1.147 -0.099 CAA 951 1 951 CAB CAB C 0 1 Y N N 34.948 -16.985 -23.722 4.768 0.434 -0.149 CAB 951 2 951 OAC OAC O 0 1 Y N N 32.422 -10.573 -22.828 -1.643 -0.769 -0.109 OAC 951 3 951 CAD CAD C 0 1 Y N N 31.750 -8.435 -22.002 -4.094 -0.260 -0.327 CAD 951 4 951 CAE CAE C 0 1 N N N 34.609 -16.830 -25.207 5.502 -0.833 0.007 CAE 951 5 951 CAF CAF C 0 1 Y N N 32.242 -10.464 -20.651 -2.997 -2.485 0.150 CAF 951 6 951 CAG CAG C 0 1 Y N N 32.759 -11.774 -22.277 -0.862 -1.841 0.131 CAG 951 7 951 NAH NAH N 0 1 N N N 33.731 -13.947 -22.489 1.261 -0.733 0.022 NAH 951 8 951 CAI CAI C 0 1 Y N N 32.645 -11.697 -20.952 -1.679 -2.937 0.298 CAI 951 9 951 CAJ CAJ C 0 1 N N N 33.258 -12.834 -23.023 0.601 -1.841 0.199 CAJ 951 10 951 CAK CAK C 0 1 Y N N 34.611 -15.992 -22.808 3.363 0.448 -0.101 CAK 951 11 951 CAL CAL C 0 1 Y N N 31.938 -7.406 -21.078 -4.212 0.938 0.385 CAL 951 12 951 OAM OAM O 0 1 N N N 34.444 -15.676 -25.658 6.841 -0.859 -0.147 OAM 951 13 951 NAN NAN N 0 1 N N N 34.102 -14.839 -23.246 2.660 -0.733 0.088 NAN 951 14 951 OAO OAO O 0 1 N N N 34.471 -17.868 -25.891 4.902 -1.855 0.275 OAO 951 15 951 CLAP CLAP CL 0 0 N N N 32.588 -7.673 -19.497 -2.996 1.388 1.539 CLAP 951 16 951 CAQ CAQ C 0 1 Y N N 35.548 -18.161 -23.276 5.463 1.631 -0.340 CAQ 951 17 951 CAR CAR C 0 1 Y N N 31.216 -8.135 -23.253 -5.073 -0.610 -1.258 CAR 951 18 951 CAS CAS C 0 1 Y N N 34.874 -16.175 -21.454 2.682 1.651 -0.244 CAS 951 19 951 CAT CAT C 0 1 Y N N 31.601 -6.098 -21.417 -5.297 1.762 0.166 CAT 951 20 951 CAU CAU C 0 1 Y N N 35.810 -18.345 -21.921 4.770 2.814 -0.479 CAU 951 21 951 CAV CAV C 0 1 Y N N 30.878 -6.828 -23.592 -6.153 0.224 -1.466 CAV 951 22 951 CAW CAW C 0 1 Y N N 35.473 -17.350 -21.008 3.384 2.824 -0.431 CAW 951 23 951 CAX CAX C 0 1 Y N N 31.073 -5.805 -22.671 -6.267 1.405 -0.754 CAX 951 24 951 HAF HAF H 0 1 N N N 32.053 -10.092 -19.655 -3.893 -3.085 0.221 HAF 951 25 951 HAI HAI H 0 1 N N N 32.844 -12.492 -20.248 -1.364 -3.950 0.504 HAI 951 26 951 HAJ HAJ H 0 1 N N N 33.260 -12.744 -24.099 1.132 -2.760 0.398 HAJ 951 27 951 HOAM HOAM H 0 0 N N N 34.205 -15.726 -26.576 7.279 -1.714 -0.035 HOAM 951 28 951 HNAN HNAN H 0 0 N N N 34.019 -14.696 -24.232 3.138 -1.558 0.266 HNAN 951 29 951 HAQ HAQ H 0 1 N N N 35.811 -18.933 -23.984 6.542 1.630 -0.377 HAQ 951 30 951 HAR HAR H 0 1 N N N 31.062 -8.928 -23.970 -4.986 -1.531 -1.815 HAR 951 31 951 HAS HAS H 0 1 N N N 34.612 -15.402 -20.746 1.603 1.668 -0.208 HAS 951 32 951 HAT HAT H 0 1 N N N 31.751 -5.304 -20.700 -5.390 2.688 0.715 HAT 951 33 951 HAU HAU H 0 1 N N N 36.274 -19.258 -21.579 5.309 3.738 -0.626 HAU 951 34 951 HAV HAV H 0 1 N N N 30.466 -6.610 -24.566 -6.911 -0.047 -2.186 HAV 951 35 951 HAW HAW H 0 1 N N N 35.676 -17.489 -19.956 2.851 3.757 -0.541 HAW 951 36 951 HAX HAX H 0 1 N N N 30.816 -4.788 -22.927 -7.114 2.053 -0.921 HAX 951 37 # 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 951 OAC CAA SING Y N 1 951 CAD CAA SING Y N 2 951 CAA CAF DOUB Y N 3 951 CAE CAB SING N N 4 951 CAB CAQ DOUB Y N 5 951 CAB CAK SING Y N 6 951 OAC CAG SING Y N 7 951 CAR CAD DOUB Y N 8 951 CAD CAL SING Y N 9 951 OAO CAE DOUB N N 10 951 OAM CAE SING N N 11 951 CAI CAF SING Y N 12 951 CAF HAF SING N N 13 951 CAJ CAG SING N E 14 951 CAG CAI DOUB Y N 15 951 NAN NAH SING N N 16 951 CAJ NAH DOUB N N 17 951 CAI HAI SING N N 18 951 CAJ HAJ SING N N 19 951 NAN CAK SING N N 20 951 CAK CAS DOUB Y N 21 951 CAT CAL DOUB Y N 22 951 CAL CLAP SING N N 23 951 OAM HOAM SING N N 24 951 NAN HNAN SING N N 25 951 CAQ CAU SING Y N 26 951 CAQ HAQ SING N N 27 951 CAV CAR SING Y N 28 951 CAR HAR SING N N 29 951 CAS CAW SING Y N 30 951 CAS HAS SING N N 31 951 CAX CAT SING Y N 32 951 CAT HAT SING N N 33 951 CAU CAW DOUB Y N 34 951 CAU HAU SING N N 35 951 CAV CAX DOUB Y N 36 951 CAV HAV SING N N 37 951 CAW HAW SING N N 38 951 CAX HAX SING N N 39 # 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 951 SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1ccccc1N/N=C/c2oc(cc2)c3ccccc3Cl" 951 SMILES CACTVS 3.352 "OC(=O)c1ccccc1NN=Cc2oc(cc2)c3ccccc3Cl" 951 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)c2ccc(o2)/C=N/Nc3ccccc3C(=O)O)Cl" 951 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)c2ccc(o2)C=NNc3ccccc3C(=O)O)Cl" 951 InChI InChI 1.03 "InChI=1S/C18H13ClN2O3/c19-15-7-3-1-5-13(15)17-10-9-12(24-17)11-20-21-16-8-4-2-6-14(16)18(22)23/h1-11,21H,(H,22,23)/b20-11+" 951 InChIKey InChI 1.03 NMDZDMNJLCAJMA-RGVLZGJSSA-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 951 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]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 951 "Create component" 2009-12-03 RCSB 951 "Modify aromatic_flag" 2011-06-04 RCSB 951 "Modify descriptor" 2011-06-04 RCSB #