data_J6V # _chem_comp.id J6V _chem_comp.name "3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 F N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-16 _chem_comp.pdbx_modified_date 2018-11-23 _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 384.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6V _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 6EEO _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 J6V C13 C1 C 0 1 Y N N -3.910 8.936 13.637 -3.630 -0.678 0.511 C13 J6V 1 J6V C15 C2 C 0 1 Y N N -2.511 10.722 14.305 -5.917 -0.676 -0.202 C15 J6V 2 J6V C17 C3 C 0 1 Y N N -1.684 8.452 14.391 -4.719 1.392 -0.041 C17 J6V 3 J6V C16 C4 C 0 1 Y N N -1.488 9.816 14.584 -5.880 0.702 -0.331 C16 J6V 4 J6V C01 C5 C 0 1 Y N N -4.502 0.716 13.664 3.631 -0.129 -0.231 C01 J6V 5 J6V C02 C6 C 0 1 Y N N -4.256 1.315 12.439 3.475 1.242 -0.132 C02 J6V 6 J6V C03 C7 C 0 1 Y N N -4.376 2.718 12.298 2.245 1.776 0.210 C03 J6V 7 J6V C04 C8 C 0 1 Y N N -4.698 3.457 13.447 1.165 0.931 0.455 C04 J6V 8 J6V C05 C9 C 0 1 Y N N -4.963 2.848 14.604 1.328 -0.443 0.354 C05 J6V 9 J6V C06 C10 C 0 1 Y N N -4.832 1.530 14.721 2.560 -0.969 0.012 C06 J6V 10 J6V O07 O1 O 0 1 N N N -4.129 3.343 11.068 2.091 3.124 0.309 O07 J6V 11 J6V N08 N1 N 0 1 N N N -5.026 4.804 13.807 -0.083 1.466 0.803 N08 J6V 12 J6V C09 C11 C 0 1 N N N -4.506 6.111 14.025 -1.214 0.840 0.424 C09 J6V 13 J6V N10 N2 N 0 1 N N N -3.181 6.593 13.688 -2.413 1.402 0.678 N10 J6V 14 J6V O11 O2 O 0 1 N N N -5.344 6.813 14.479 -1.154 -0.232 -0.147 O11 J6V 15 J6V C12 C12 C 0 1 Y N N -2.912 8.008 13.926 -3.590 0.704 0.382 C12 J6V 16 J6V C14 C13 C 0 1 Y N N -3.731 10.284 13.837 -4.792 -1.365 0.219 C14 J6V 17 J6V C18 C14 C 0 1 N N N -0.141 10.328 15.105 -7.106 1.449 -0.789 C18 J6V 18 J6V F19 F1 F 0 1 N N N -2.328 12.060 14.488 -7.053 -1.350 -0.487 F19 J6V 19 J6V S20 S1 S 0 1 N N N -5.252 1.022 16.379 2.763 -2.714 -0.122 S20 J6V 20 J6V O21 O3 O 0 1 N N N -4.442 1.614 17.439 1.472 -3.251 -0.371 O21 J6V 21 J6V O22 O4 O 0 1 N N N -6.622 1.416 16.687 3.872 -2.923 -0.987 O22 J6V 22 J6V N23 N3 N 0 1 N N N -5.027 -0.651 16.379 3.222 -3.270 1.368 N23 J6V 23 J6V N24 N4 N 0 1 N N N -3.928 0.377 11.375 4.625 2.137 -0.394 N24 J6V 24 J6V O25 O5 O 0 1 N N N -3.554 -0.710 11.646 5.707 1.667 -0.695 O25 J6V 25 J6V O26 O6 O 0 1 N N N -4.164 0.708 10.036 4.488 3.344 -0.307 O26 J6V 26 J6V H1 H1 H 0 1 N N N -4.853 8.586 13.244 -2.751 -1.216 0.835 H1 J6V 27 J6V H2 H2 H 0 1 N N N -0.891 7.749 14.600 -4.690 2.467 -0.141 H2 J6V 28 J6V H3 H3 H 0 1 N N N -4.437 -0.355 13.784 4.590 -0.544 -0.503 H3 J6V 29 J6V H4 H4 H 0 1 N N N -5.287 3.431 15.454 0.493 -1.101 0.544 H4 J6V 30 J6V H5 H5 H 0 1 N N N -4.069 2.686 10.385 1.824 3.551 -0.517 H5 J6V 31 J6V H6 H6 H 0 1 N N N -6.012 4.841 13.970 -0.132 2.288 1.316 H6 J6V 32 J6V H7 H7 H 0 1 N N N -2.483 5.984 13.310 -2.460 2.290 1.065 H7 J6V 33 J6V H8 H8 H 0 1 N N N -4.528 10.984 13.632 -4.823 -2.440 0.319 H8 J6V 34 J6V H9 H9 H 0 1 N N N -0.162 10.363 16.204 -7.706 1.729 0.077 H9 J6V 35 J6V H10 H10 H 0 1 N N N 0.661 9.652 14.774 -6.804 2.347 -1.327 H10 J6V 36 J6V H11 H11 H 0 1 N N N 0.045 11.338 14.710 -7.694 0.811 -1.449 H11 J6V 37 J6V H12 H12 H 0 1 N N N -5.244 -1.017 17.284 2.979 -4.167 1.648 H12 J6V 38 J6V H13 H13 H 0 1 N N N -5.628 -1.068 15.698 3.734 -2.699 1.963 H13 J6V 39 # 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 J6V O26 N24 DOUB N N 1 J6V O07 C03 SING N N 2 J6V N24 O25 DOUB N N 3 J6V N24 C02 SING N N 4 J6V C03 C02 DOUB Y N 5 J6V C03 C04 SING Y N 6 J6V C02 C01 SING Y N 7 J6V C04 N08 SING N N 8 J6V C04 C05 DOUB Y N 9 J6V C13 C14 DOUB Y N 10 J6V C13 C12 SING Y N 11 J6V C01 C06 DOUB Y N 12 J6V N10 C12 SING N N 13 J6V N10 C09 SING N N 14 J6V N08 C09 SING N N 15 J6V C14 C15 SING Y N 16 J6V C12 C17 DOUB Y N 17 J6V C09 O11 DOUB N N 18 J6V C15 F19 SING N N 19 J6V C15 C16 DOUB Y N 20 J6V C17 C16 SING Y N 21 J6V C16 C18 SING N N 22 J6V C05 C06 SING Y N 23 J6V C06 S20 SING N N 24 J6V S20 N23 SING N N 25 J6V S20 O22 DOUB N N 26 J6V S20 O21 DOUB N N 27 J6V C13 H1 SING N N 28 J6V C17 H2 SING N N 29 J6V C01 H3 SING N N 30 J6V C05 H4 SING N N 31 J6V O07 H5 SING N N 32 J6V N08 H6 SING N N 33 J6V N10 H7 SING N N 34 J6V C14 H8 SING N N 35 J6V C18 H9 SING N N 36 J6V C18 H10 SING N N 37 J6V C18 H11 SING N N 38 J6V N23 H12 SING N N 39 J6V N23 H13 SING N N 40 # 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 J6V SMILES ACDLabs 12.01 "c1cc(F)c(cc1NC(Nc2c(c(cc(c2)S(N)(=O)=O)N(=O)=O)O)=O)C" J6V InChI InChI 1.03 "InChI=1S/C14H13FN4O6S/c1-7-4-8(2-3-10(7)15)17-14(21)18-11-5-9(26(16,24)25)6-12(13(11)20)19(22)23/h2-6,20H,1H3,(H2,16,24,25)(H2,17,18,21)" J6V InChIKey InChI 1.03 NCXBXYIRLDJNEP-UHFFFAOYSA-N J6V SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](=O)=O)[S](N)(=O)=O)ccc1F" J6V SMILES CACTVS 3.385 "Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](=O)=O)[S](N)(=O)=O)ccc1F" J6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N" J6V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)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 J6V "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide" J6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-fluoranyl-3-methyl-phenyl)-3-(3-nitro-2-oxidanyl-5-sulfamoyl-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 J6V "Create component" 2018-08-16 RCSB J6V "Initial release" 2018-11-28 RCSB #