data_42T # _chem_comp.id 42T _chem_comp.name "3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 Cl2 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CBR-9379 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 483.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42T _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 4XSY _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 42T C01 C1 C 0 1 Y N N -79.737 -123.904 -80.121 0.369 -2.835 -2.594 C01 42T 1 42T C02 C2 C 0 1 Y N N -80.368 -122.869 -79.498 0.924 -3.175 -1.373 C02 42T 2 42T C03 C3 C 0 1 Y N N -79.832 -121.614 -79.539 0.133 -3.239 -0.245 C03 42T 3 42T C04 C4 C 0 1 Y N N -78.663 -121.319 -80.176 -1.232 -2.959 -0.337 C04 42T 4 42T C05 C5 C 0 1 Y N N -78.034 -122.373 -80.814 -1.786 -2.616 -1.573 C05 42T 5 42T C06 C6 C 0 1 Y N N -78.565 -123.645 -80.780 -0.982 -2.551 -2.691 C06 42T 6 42T N07 N1 N 0 1 N N N -78.110 -120.048 -80.246 -2.024 -3.021 0.777 N07 42T 7 42T C08 C7 C 0 1 N N N -76.826 -119.587 -80.057 -2.690 -1.961 1.168 C08 42T 8 42T C09 C8 C 0 1 Y N N -75.677 -120.460 -79.683 -2.455 -0.657 0.513 C09 42T 9 42T C10 C9 C 0 1 Y N N -75.691 -121.211 -78.526 -3.518 0.222 0.303 C10 42T 10 42T C11 C10 C 0 1 Y N N -74.622 -122.005 -78.199 -3.296 1.439 -0.310 C11 42T 11 42T C12 C11 C 0 1 Y N N -73.505 -122.082 -79.008 -2.023 1.791 -0.716 C12 42T 12 42T C13 C12 C 0 1 Y N N -73.473 -121.331 -80.167 -0.957 0.923 -0.511 C13 42T 13 42T C14 C13 C 0 1 Y N N -74.550 -120.529 -80.507 -1.169 -0.299 0.108 C14 42T 14 42T C07 C14 C 0 1 N N N -74.663 -122.811 -76.954 -4.446 2.387 -0.536 C07 42T 15 42T F16 F1 F 0 1 N N N -74.360 -122.167 -75.862 -4.200 3.153 -1.680 F16 42T 16 42T F17 F2 F 0 1 N N N -73.763 -123.756 -76.960 -5.626 1.656 -0.709 F17 42T 17 42T F18 F3 F 0 1 N N N -75.779 -123.399 -76.705 -4.578 3.232 0.572 F18 42T 18 42T N19 N2 N 0 1 N N N -76.287 -118.403 -80.130 -3.608 -2.063 2.190 N19 42T 19 42T O20 O1 O 0 1 N N N -77.027 -117.366 -80.445 -3.833 -3.312 2.817 O20 42T 20 42T N14 N3 N 0 1 N N N -72.476 -121.357 -80.970 0.330 1.284 -0.925 N14 42T 21 42T C15 C15 C 0 1 N N N -71.628 -122.409 -81.286 1.400 0.921 -0.191 C15 42T 22 42T O16 O2 O 0 1 N N N -71.679 -123.539 -80.809 1.256 0.211 0.785 O16 42T 23 42T N17 N4 N 0 1 N N N -70.579 -122.182 -82.248 2.631 1.345 -0.540 N17 42T 24 42T C18 C16 C 0 1 Y N N -69.763 -123.287 -82.524 3.755 0.879 0.154 C18 42T 25 42T C19 C17 C 0 1 Y N N -68.824 -123.855 -81.659 4.842 0.368 -0.545 C19 42T 26 42T CL1 CL1 CL 0 0 N N N -68.454 -123.296 -80.082 4.809 0.308 -2.280 CL1 42T 27 42T C21 C18 C 0 1 Y N N -68.056 -124.969 -81.993 5.950 -0.091 0.143 C21 42T 28 42T C22 C19 C 0 1 Y N N -68.205 -125.575 -83.228 5.976 -0.043 1.525 C22 42T 29 42T C23 C20 C 0 1 Y N N -69.137 -125.051 -84.132 4.896 0.464 2.223 C23 42T 30 42T C24 C21 C 0 1 Y N N -69.891 -123.942 -83.779 3.788 0.931 1.542 C24 42T 31 42T CL2 CL2 CL 0 0 N N N -71.011 -123.368 -84.955 2.433 1.568 2.420 CL2 42T 32 42T H1 H1 H 0 1 N N N -80.150 -124.901 -80.096 0.993 -2.786 -3.474 H1 42T 33 42T H2 H2 H 0 1 N N N -81.294 -123.042 -78.971 1.980 -3.392 -1.303 H2 42T 34 42T H3 H3 H 0 1 N N N -80.361 -120.814 -79.042 0.568 -3.506 0.707 H3 42T 35 42T H4 H4 H 0 1 N N N -77.112 -122.197 -81.348 -2.841 -2.394 -1.651 H4 42T 36 42T H5 H5 H 0 1 N N N -78.048 -124.450 -81.281 -1.409 -2.286 -3.647 H5 42T 37 42T H6 H6 H 0 1 N N N -76.550 -121.173 -77.873 -4.515 -0.049 0.618 H6 42T 38 42T H7 H7 H 0 1 N N N -72.673 -122.717 -78.740 -1.855 2.745 -1.195 H7 42T 39 42T H8 H8 H 0 1 N N N -74.519 -119.951 -81.419 -0.342 -0.975 0.269 H8 42T 40 42T H9 H9 H 0 1 N N N -75.311 -118.285 -79.946 -4.100 -1.279 2.479 H9 42T 41 42T H10 H10 H 0 1 N N N -76.488 -116.584 -80.455 -4.494 -3.285 3.522 H10 42T 42 42T H11 H11 H 0 1 N N N -72.280 -120.495 -81.437 0.451 1.796 -1.740 H11 42T 43 42T H12 H12 H 0 1 N N N -70.443 -121.295 -82.689 2.739 1.974 -1.271 H12 42T 44 42T H13 H13 H 0 1 N N N -67.341 -125.361 -81.285 6.795 -0.489 -0.400 H13 42T 45 42T H14 H14 H 0 1 N N N -67.612 -126.438 -83.490 6.843 -0.403 2.059 H14 42T 46 42T H15 H15 H 0 1 N N N -69.268 -125.509 -85.101 4.923 0.504 3.302 H15 42T 47 # # 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 42T CL2 C24 SING N N 1 42T C23 C24 DOUB Y N 2 42T C23 C22 SING Y N 3 42T C24 C18 SING Y N 4 42T C22 C21 DOUB Y N 5 42T C18 N17 SING N N 6 42T C18 C19 DOUB Y N 7 42T N17 C15 SING N N 8 42T C21 C19 SING Y N 9 42T C19 CL1 SING N N 10 42T C15 N14 SING N N 11 42T C15 O16 DOUB N N 12 42T N14 C13 SING N N 13 42T C05 C06 DOUB Y N 14 42T C05 C04 SING Y N 15 42T C06 C01 SING Y N 16 42T C14 C13 DOUB Y N 17 42T C14 C09 SING Y N 18 42T O20 N19 SING N N 19 42T N07 C04 SING N N 20 42T N07 C08 DOUB N N 21 42T C04 C03 DOUB Y N 22 42T C13 C12 SING Y N 23 42T N19 C08 SING N N 24 42T C01 C02 DOUB Y N 25 42T C08 C09 SING N N 26 42T C09 C10 DOUB Y N 27 42T C03 C02 SING Y N 28 42T C12 C11 DOUB Y N 29 42T C10 C11 SING Y N 30 42T C11 C07 SING N N 31 42T F17 C07 SING N N 32 42T C07 F18 SING N N 33 42T C07 F16 SING N N 34 42T C01 H1 SING N N 35 42T C02 H2 SING N N 36 42T C03 H3 SING N N 37 42T C05 H4 SING N N 38 42T C06 H5 SING N N 39 42T C10 H6 SING N N 40 42T C12 H7 SING N N 41 42T C14 H8 SING N N 42 42T N19 H9 SING N N 43 42T O20 H10 SING N N 44 42T N14 H11 SING N N 45 42T N17 H12 SING N N 46 42T C21 H13 SING N N 47 42T C22 H14 SING N N 48 42T C23 H15 SING N N 49 # # 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 42T SMILES ACDLabs 12.01 "Clc3cccc(Cl)c3NC(=O)Nc2cc(C(=N\c1ccccc1)/NO)cc(c2)C(F)(F)F" 42T InChI InChI 1.03 "InChI=1S/C21H15Cl2F3N4O2/c22-16-7-4-8-17(23)18(16)29-20(31)28-15-10-12(9-13(11-15)21(24,25)26)19(30-32)27-14-5-2-1-3-6-14/h1-11,32H,(H,27,30)(H2,28,29,31)" 42T InChIKey InChI 1.03 CPPHCXNOGUJCGB-UHFFFAOYSA-N 42T SMILES_CANONICAL CACTVS 3.385 "ONC(=Nc1ccccc1)c2cc(NC(=O)Nc3c(Cl)cccc3Cl)cc(c2)C(F)(F)F" 42T SMILES CACTVS 3.385 "ONC(=Nc1ccccc1)c2cc(NC(=O)Nc3c(Cl)cccc3Cl)cc(c2)C(F)(F)F" 42T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)/N=C(\c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)Cl)C(F)(F)F)/NO" 42T SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N=C(c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)Cl)C(F)(F)F)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 42T "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide" 42T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[2,6-bis(chloranyl)phenyl]-3-[3-[(E)-N-oxidanyl-N'-phenyl-carbamimidoyl]-5-(trifluoromethyl)phenyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42T "Create component" 2015-01-23 RCSB 42T "Modify synonyms" 2015-02-13 RCSB 42T "Initial release" 2015-07-22 RCSB 42T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 42T _pdbx_chem_comp_synonyms.name CBR-9379 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##