data_C65 # _chem_comp.id C65 _chem_comp.name "(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-04 _chem_comp.pdbx_modified_date 2016-11-18 _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 267.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C65 _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 5G3W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C65 CAA CAA C 0 1 Y N N 18.070 29.293 12.837 -6.394 0.705 -0.001 CAA C65 1 C65 CAB CAB C 0 1 Y N N 18.188 28.222 11.978 -7.052 -0.512 -0.001 CAB C65 2 C65 CAC CAC C 0 1 Y N N 17.096 27.389 11.784 -6.333 -1.695 -0.001 CAC C65 3 C65 CAD CAD C 0 1 Y N N 15.893 27.623 12.449 -4.955 -1.668 -0.001 CAD C65 4 C65 CAE CAE C 0 1 Y N N 15.735 28.700 13.317 -4.283 -0.442 -0.001 CAE C65 5 C65 CAF CAF C 0 1 Y N N 16.858 29.518 13.497 -5.016 0.748 -0.001 CAF C65 6 C65 NAG NAG N 0 1 N N N 14.513 28.957 14.040 -2.918 -0.408 -0.000 NAG C65 7 C65 NAH NAH N 0 1 N N N 13.359 28.456 13.867 -2.301 0.725 -0.000 NAH C65 8 C65 CAI CAI C 0 1 Y N N 12.163 28.721 14.641 -0.936 0.760 0.000 CAI C65 9 C65 CAJ CAJ C 0 1 Y N N 10.983 28.052 14.335 -0.268 1.989 0.000 CAJ C65 10 C65 CAK CAK C 0 1 Y N N 9.804 28.230 15.055 1.097 2.024 0.000 CAK C65 11 C65 CAL CAL C 0 1 Y N N 9.702 29.119 16.106 1.828 0.830 0.001 CAL C65 12 C65 CAM CAM C 0 1 Y N N 10.860 29.807 16.432 1.159 -0.400 0.001 CAM C65 13 C65 CAN CAN C 0 1 Y N N 12.058 29.605 15.715 -0.206 -0.434 0.006 CAN C65 14 C65 CAO CAO C 0 1 N N N 8.378 29.205 16.797 3.298 0.867 -0.000 CAO C65 15 C65 CAP CAP C 0 1 N N N 8.112 29.808 17.967 4.002 -0.284 0.000 CAP C65 16 C65 CAQ CAQ C 0 1 N N N 6.714 29.663 18.463 5.466 -0.247 -0.001 CAQ C65 17 C65 NAR NAR N 0 1 N N N 5.934 29.076 17.635 6.169 -1.396 -0.000 NAR C65 18 C65 OAS OAS O 0 1 N N N 6.174 29.986 19.505 6.048 0.822 -0.001 OAS C65 19 C65 OAT OAT O 0 1 N N N 4.588 29.066 17.931 7.585 -1.361 -0.001 OAT C65 20 C65 HAA HAA H 0 1 N N N 18.908 29.954 12.999 -6.962 1.624 -0.005 HAA C65 21 C65 HAB HAB H 0 1 N N N 19.118 28.034 11.463 -8.132 -0.540 -0.000 HAB C65 22 C65 HAC HAC H 0 1 N N N 17.179 26.549 11.110 -6.854 -2.642 -0.001 HAC C65 23 C65 HAD HAD H 0 1 N N N 15.063 26.952 12.287 -4.395 -2.592 -0.000 HAD C65 24 C65 HAF HAF H 0 1 N N N 16.785 30.357 14.173 -4.504 1.699 -0.001 HAF C65 25 C65 HAJ HAJ H 0 1 N N N 10.981 27.364 13.502 -0.831 2.911 0.000 HAJ C65 26 C65 HAK HAK H 0 1 N N N 8.936 27.650 14.780 1.613 2.973 -0.000 HAK C65 27 C65 HAM HAM H 0 1 N N N 10.845 30.511 17.251 1.722 -1.321 0.001 HAM C65 28 C65 HAN HAN H 0 1 N N N 12.935 30.161 16.012 -0.723 -1.383 0.011 HAN C65 29 C65 HAO HAO H 0 1 N N N 7.545 28.730 16.300 3.814 1.816 -0.001 HAO C65 30 C65 HAP HAP H 0 1 N N N 8.862 30.362 18.513 3.486 -1.232 0.001 HAP C65 31 C65 HNAR HNAR H 0 0 N N N 6.287 28.642 16.806 5.706 -2.249 0.000 HNAR C65 32 C65 HOAT HOAT H 0 0 N N N 4.449 29.455 18.787 8.000 -2.234 -0.001 HOAT C65 33 # 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 C65 CAA CAB DOUB Y N 1 C65 CAA CAF SING Y N 2 C65 CAB CAC SING Y N 3 C65 CAC CAD DOUB Y N 4 C65 CAD CAE SING Y N 5 C65 CAE CAF DOUB Y N 6 C65 CAE NAG SING N N 7 C65 NAG NAH DOUB N N 8 C65 NAH CAI SING N N 9 C65 CAI CAJ DOUB Y N 10 C65 CAI CAN SING Y N 11 C65 CAJ CAK SING Y N 12 C65 CAK CAL DOUB Y N 13 C65 CAL CAM SING Y N 14 C65 CAL CAO SING N N 15 C65 CAM CAN DOUB Y N 16 C65 CAO CAP DOUB N E 17 C65 CAP CAQ SING N N 18 C65 CAQ NAR SING N N 19 C65 CAQ OAS DOUB N N 20 C65 NAR OAT SING N N 21 C65 CAA HAA SING N N 22 C65 CAB HAB SING N N 23 C65 CAC HAC SING N N 24 C65 CAD HAD SING N N 25 C65 CAF HAF SING N N 26 C65 CAJ HAJ SING N N 27 C65 CAK HAK SING N N 28 C65 CAM HAM SING N N 29 C65 CAN HAN SING N N 30 C65 CAO HAO SING N N 31 C65 CAP HAP SING N N 32 C65 NAR HNAR SING N N 33 C65 OAT HOAT SING N N 34 # 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 C65 SMILES ACDLabs 12.01 "c1cccc(c1)\N=N\c2ccc(cc2)\C=C\C(NO)=O" C65 InChI InChI 1.03 "InChI=1S/C15H13N3O2/c19-15(18-20)11-8-12-6-9-14(10-7-12)17-16-13-4-2-1-3-5-13/h1-11,20H,(H,18,19)/b11-8+,17-16+" C65 InChIKey InChI 1.03 FBLBOLZQIKQUIK-USZUYCLASA-N C65 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)/C=C/c1ccc(cc1)N=Nc2ccccc2" C65 SMILES CACTVS 3.385 "ONC(=O)C=Cc1ccc(cc1)N=Nc2ccccc2" C65 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO" C65 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N=Nc2ccc(cc2)C=CC(=O)NO" # 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 C65 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide" C65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-N-oxidanyl-3-[4-[(E)-phenyldiazenyl]phenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C65 "Create component" 2016-05-04 EBI C65 "Initial release" 2016-11-23 RCSB #