data_NB7 # _chem_comp.id NB7 _chem_comp.name "N'-[(2-fluorophenyl)sulfonyl]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2020-03-27 _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 294.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NB7 _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 6OWI _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 NB7 CAA C1 C 0 1 Y N N -3.076 -9.215 21.857 1.784 -1.294 0.389 CAA NB7 1 NB7 CAB C2 C 0 1 Y N N -2.544 -9.394 23.139 2.334 -2.550 0.199 CAB NB7 2 NB7 CAC C3 C 0 1 Y N N -1.420 -8.661 23.523 3.594 -2.676 -0.355 CAC NB7 3 NB7 CAD C4 C 0 1 Y N N -0.860 -7.744 22.645 4.306 -1.548 -0.717 CAD NB7 4 NB7 CAE C5 C 0 1 Y N N -1.419 -7.573 21.370 3.758 -0.293 -0.527 CAE NB7 5 NB7 CAF C6 C 0 1 Y N N -2.548 -8.288 20.985 2.498 -0.165 0.025 CAF NB7 6 NB7 CAJ C7 C 0 1 N N N -5.034 -10.845 17.816 -1.840 1.113 -0.373 CAJ NB7 7 NB7 CAK C8 C 0 1 Y N N -5.862 -11.860 18.318 -2.964 0.166 -0.211 CAK NB7 8 NB7 CAL C9 C 0 1 Y N N -6.872 -13.220 20.088 -5.304 -0.246 0.140 CAL NB7 9 NB7 CAM C10 C 0 1 Y N N -6.032 -12.185 19.675 -4.260 0.643 -0.011 CAM NB7 10 NB7 CAN C11 C 0 1 Y N N -6.646 -12.512 17.377 -2.734 -1.210 -0.263 CAN NB7 11 NB7 CAO C12 C 0 1 Y N N -7.444 -13.580 17.793 -3.787 -2.088 -0.111 CAO NB7 12 NB7 CAP C13 C 0 1 Y N N -7.585 -13.928 19.141 -5.068 -1.608 0.093 CAP NB7 13 NB7 FAT F1 F 0 1 N N N -4.194 -9.925 21.490 0.550 -1.170 0.925 FAT NB7 14 NB7 NAH N1 N 0 1 N N N -2.826 -9.545 18.389 0.475 1.546 -0.720 NAH NB7 15 NB7 NAI N2 N 0 1 N N N -3.928 -10.574 18.638 -0.590 0.648 -0.566 NAI NB7 16 NB7 OAQ O1 O 0 1 N N N -5.485 -10.117 16.897 -2.044 2.310 -0.332 OAQ NB7 17 NB7 OAR O2 O 0 1 N N N -2.447 -6.832 18.671 1.311 1.462 1.601 OAR NB7 18 NB7 OAS O3 O 0 1 N N N -4.635 -7.753 19.485 2.751 2.367 -0.231 OAS NB7 19 NB7 SAG S1 S 0 1 N N N -3.212 -8.025 19.302 1.801 1.435 0.267 SAG NB7 20 NB7 H1 H1 H 0 1 N N N -2.999 -10.093 23.825 1.778 -3.432 0.482 H1 NB7 21 NB7 H2 H2 H 0 1 N N N -0.987 -8.807 24.502 4.023 -3.656 -0.504 H2 NB7 22 NB7 H3 H3 H 0 1 N N N 0.002 -7.165 22.942 5.291 -1.648 -1.149 H3 NB7 23 NB7 H4 H4 H 0 1 N N N -0.967 -6.877 20.679 4.316 0.588 -0.810 H4 NB7 24 NB7 H5 H5 H 0 1 N N N -6.963 -13.464 21.136 -6.307 0.123 0.295 H5 NB7 25 NB7 H6 H6 H 0 1 N N N -5.496 -11.616 20.421 -4.445 1.707 0.026 H6 NB7 26 NB7 H7 H7 H 0 1 N N N -6.639 -12.200 16.343 -1.734 -1.586 -0.422 H7 NB7 27 NB7 H8 H8 H 0 1 N N N -7.971 -14.158 17.048 -3.610 -3.153 -0.151 H8 NB7 28 NB7 H9 H9 H 0 1 N N N -8.239 -14.735 19.435 -5.889 -2.300 0.211 H9 NB7 29 NB7 H10 H10 H 0 1 N N N -1.950 -9.911 18.703 0.436 2.232 -1.404 H10 NB7 30 NB7 H11 H11 H 0 1 N N N -3.854 -11.113 19.477 -0.427 -0.307 -0.599 H11 NB7 31 # # 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 NB7 OAQ CAJ DOUB N N 1 NB7 CAN CAO DOUB Y N 2 NB7 CAN CAK SING Y N 3 NB7 CAO CAP SING Y N 4 NB7 CAJ CAK SING N N 5 NB7 CAJ NAI SING N N 6 NB7 CAK CAM DOUB Y N 7 NB7 NAH NAI SING N N 8 NB7 NAH SAG SING N N 9 NB7 OAR SAG DOUB N N 10 NB7 CAP CAL DOUB Y N 11 NB7 SAG OAS DOUB N N 12 NB7 SAG CAF SING N N 13 NB7 CAM CAL SING Y N 14 NB7 CAF CAE DOUB Y N 15 NB7 CAF CAA SING Y N 16 NB7 CAE CAD SING Y N 17 NB7 FAT CAA SING N N 18 NB7 CAA CAB DOUB Y N 19 NB7 CAD CAC DOUB Y N 20 NB7 CAB CAC SING Y N 21 NB7 CAB H1 SING N N 22 NB7 CAC H2 SING N N 23 NB7 CAD H3 SING N N 24 NB7 CAE H4 SING N N 25 NB7 CAL H5 SING N N 26 NB7 CAM H6 SING N N 27 NB7 CAN H7 SING N N 28 NB7 CAO H8 SING N N 29 NB7 CAP H9 SING N N 30 NB7 NAH H10 SING N N 31 NB7 NAI H11 SING N N 32 # # 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 NB7 SMILES ACDLabs 12.01 "c1(ccccc1S(NNC(c2ccccc2)=O)(=O)=O)F" NB7 InChI InChI 1.03 "InChI=1S/C13H11FN2O3S/c14-11-8-4-5-9-12(11)20(18,19)16-15-13(17)10-6-2-1-3-7-10/h1-9,16H,(H,15,17)" NB7 InChIKey InChI 1.03 DNZDKRQQOYZLNO-UHFFFAOYSA-N NB7 SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1[S](=O)(=O)NNC(=O)c2ccccc2" NB7 SMILES CACTVS 3.385 "Fc1ccccc1[S](=O)(=O)NNC(=O)c2ccccc2" NB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccccc2F" NB7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccccc2F" # # 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 NB7 "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[(2-fluorophenyl)sulfonyl]benzohydrazide" NB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}'-(2-fluorophenyl)sulfonylbenzohydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NB7 "Create component" 2019-05-10 RCSB NB7 "Initial release" 2020-04-01 RCSB ##