data_KOB # _chem_comp.id KOB _chem_comp.name "2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 F N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-29 _chem_comp.pdbx_modified_date 2013-05-17 _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 351.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOB _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 2LWI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KOB C13 C13 C 0 1 Y N N 6.988 -13.770 6.342 -4.247 0.566 -0.827 C13 KOB 1 KOB C12 C12 C 0 1 Y N N 6.713 -12.418 6.516 -5.620 0.446 -0.915 C12 KOB 2 KOB C11 C11 C 0 1 Y N N 5.677 -12.024 7.356 -6.289 -0.469 -0.120 C11 KOB 3 KOB F11 F11 F 0 1 N N N 5.415 -10.714 7.535 -7.632 -0.585 -0.208 F11 KOB 4 KOB C10 C10 C 0 1 Y N N 4.916 -12.980 8.018 -5.582 -1.266 0.765 C10 KOB 5 KOB C9 C9 C 0 1 Y N N 5.191 -14.331 7.842 -4.209 -1.149 0.857 C9 KOB 6 KOB C8 C8 C 0 1 Y N N 6.229 -14.728 7.005 -3.537 -0.232 0.061 C8 KOB 7 KOB N8 N8 N 0 1 N N N 6.512 -16.016 6.823 -2.145 -0.112 0.152 N8 KOB 8 KOB C7 C7 C 0 1 N N N 5.822 -16.978 7.431 -1.570 1.106 0.120 C7 KOB 9 KOB S7 S7 S 0 1 N N N 4.509 -16.597 8.524 -2.545 2.513 0.116 S7 KOB 10 KOB N7 N7 N 0 1 N N N 6.136 -18.253 7.221 -0.227 1.217 0.091 N7 KOB 11 KOB N6 N6 N 0 1 N N N 7.060 -18.558 6.468 0.571 0.066 0.094 N6 KOB 12 KOB C6 C6 C 0 1 Y N N 6.812 -18.848 5.193 1.963 0.181 0.065 C6 KOB 13 KOB C5 C5 C 0 1 Y N N 5.507 -18.796 4.716 2.560 1.434 0.129 C5 KOB 14 KOB C4 C4 C 0 1 Y N N 5.249 -19.109 3.386 3.936 1.543 0.100 C4 KOB 15 KOB C3 C3 C 0 1 Y N N 6.288 -19.469 2.537 4.720 0.408 0.007 C3 KOB 16 KOB N3 N3 N 1 1 N N N 6.033 -19.778 1.268 6.195 0.530 -0.030 N3 KOB 17 KOB O3B O3B O -1 1 N N N 7.095 -20.145 0.399 6.886 -0.469 -0.116 O3B KOB 18 KOB O3A O3A O 0 1 N N N 4.698 -19.741 0.784 6.716 1.629 0.026 O3A KOB 19 KOB C2 C2 C 0 1 Y N N 7.592 -19.516 3.015 4.129 -0.841 -0.057 C2 KOB 20 KOB C1 C1 C 0 1 Y N N 7.854 -19.205 4.345 2.753 -0.958 -0.023 C1 KOB 21 KOB N1 N1 N 1 1 N N N 9.103 -19.256 4.801 2.122 -2.295 -0.091 N1 KOB 22 KOB O1B O1B O -1 1 N N N 9.380 -18.946 6.160 1.132 -2.536 0.576 O1B KOB 23 KOB O1A O1A O 0 1 N N N 10.162 -19.623 3.928 2.592 -3.155 -0.815 O1A KOB 24 KOB HE1 HE1 H 0 1 N N N 4.111 -12.673 8.669 -6.106 -1.979 1.385 HE1 KOB 25 KOB HE2 HE2 H 0 1 N N N 7.303 -11.675 6.000 -6.172 1.067 -1.605 HE2 KOB 26 KOB HD2 HD2 H 0 1 N N N 7.793 -14.077 5.690 -3.725 1.277 -1.450 HD2 KOB 27 KOB HD1 HD1 H 0 1 N N N 4.598 -15.073 8.356 -3.659 -1.771 1.548 HD1 KOB 28 KOB HAD HAD H 0 1 N N N 7.263 -16.267 6.213 -1.594 -0.906 0.238 HAD KOB 29 KOB HAC HAC H 0 1 N N N 5.615 -18.972 7.680 0.187 2.094 0.068 HAC KOB 30 KOB HAB HAB H 0 1 N N N 7.503 -19.361 6.866 0.157 -0.811 0.117 HAB KOB 31 KOB H5 H5 H 0 1 N N N 4.699 -18.514 5.374 1.948 2.321 0.201 H5 KOB 32 KOB H4 H4 H 0 1 N N N 4.237 -19.072 3.011 4.400 2.517 0.149 H4 KOB 33 KOB H2 H2 H 0 1 N N N 8.400 -19.794 2.355 4.745 -1.725 -0.129 H2 KOB 34 # 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 KOB O3B N3 SING N N 1 KOB O3A N3 DOUB N N 2 KOB N3 C3 SING N N 3 KOB C3 C2 DOUB Y N 4 KOB C3 C4 SING Y N 5 KOB C2 C1 SING Y N 6 KOB C4 C5 DOUB Y N 7 KOB O1A N1 DOUB N N 8 KOB C1 N1 SING N N 9 KOB C1 C6 DOUB Y N 10 KOB C5 C6 SING Y N 11 KOB N1 O1B SING N N 12 KOB C6 N6 SING N N 13 KOB C13 C12 DOUB Y N 14 KOB C13 C8 SING Y N 15 KOB N6 N7 SING N N 16 KOB C12 C11 SING Y N 17 KOB N8 C8 SING N N 18 KOB N8 C7 SING N N 19 KOB C8 C9 DOUB Y N 20 KOB N7 C7 SING N N 21 KOB C11 F11 SING N N 22 KOB C11 C10 DOUB Y N 23 KOB C7 S7 DOUB N N 24 KOB C9 C10 SING Y N 25 KOB C12 HE2 SING N N 26 KOB C10 HE1 SING N N 27 KOB C13 HD2 SING N N 28 KOB C9 HD1 SING N N 29 KOB N8 HAD SING N N 30 KOB N7 HAC SING N N 31 KOB N6 HAB SING N N 32 KOB C5 H5 SING N N 33 KOB C4 H4 SING N N 34 KOB C2 H2 SING N N 35 # 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 KOB SMILES ACDLabs 12.01 "Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O" KOB InChI InChI 1.03 "InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)" KOB InChIKey InChI 1.03 XAWWYTYFOCONCK-UHFFFAOYSA-N KOB SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O" KOB SMILES CACTVS 3.370 "[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O" KOB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F" KOB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F" # 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 KOB "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide" KOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2,4-dinitrophenyl)amino]-3-(4-fluorophenyl)thiourea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KOB "Create component" 2012-08-29 PDBJ KOB "Initial release" 2013-05-22 RCSB #