data_CJK # _chem_comp.id CJK _chem_comp.name "1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-28 _chem_comp.pdbx_modified_date 2018-10-05 _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 335.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJK _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 6F3B _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 CJK C1 C1 C 0 1 N N N 6.659 35.970 11.048 8.293 0.019 0.523 C1 CJK 1 CJK C3 C2 C 0 1 Y N N 8.060 36.273 13.125 6.034 0.876 1.176 C3 CJK 2 CJK C5 C3 C 0 1 Y N N 8.141 34.618 14.880 4.145 0.651 -0.278 C5 CJK 3 CJK C6 C4 C 0 1 Y N N 7.304 33.818 14.118 4.941 0.021 -1.215 C6 CJK 4 CJK C7 C5 C 0 1 Y N N 6.837 34.248 12.885 6.282 -0.193 -0.952 C7 CJK 5 CJK C8 C6 C 0 1 N N N 8.592 34.184 16.252 2.681 0.873 -0.560 C8 CJK 6 CJK C10 C7 C 0 1 N N N 10.983 33.667 16.074 0.572 -0.301 -0.225 C10 CJK 7 CJK N12 N1 N 0 1 N N N 12.252 34.077 16.404 -0.136 -1.360 0.217 N12 CJK 8 CJK C13 C8 C 0 1 Y N N 12.669 35.312 16.968 -1.536 -1.334 0.173 C13 CJK 9 CJK C14 C9 C 0 1 Y N N 13.286 35.327 18.226 -2.210 -0.122 0.181 C14 CJK 10 CJK C15 C10 C 0 1 Y N N 13.743 36.533 18.743 -3.591 -0.098 0.138 C15 CJK 11 CJK C16 C11 C 0 1 Y N N 13.606 37.716 18.029 -4.305 -1.281 0.087 C16 CJK 12 CJK C17 C12 C 0 1 Y N N 12.972 37.702 16.793 -3.640 -2.494 0.079 C17 CJK 13 CJK C18 C13 C 0 1 Y N N 12.506 36.508 16.253 -2.256 -2.526 0.116 C18 CJK 14 CJK O21 O1 O 0 1 N N N 14.599 35.219 20.811 -5.749 1.176 0.645 O21 CJK 15 CJK C2 C14 C 0 1 Y N N 7.202 35.485 12.370 6.829 0.240 0.242 C2 CJK 16 CJK C4 C15 C 0 1 Y N N 8.517 35.853 14.363 4.691 1.079 0.918 C4 CJK 17 CJK N9 N2 N 0 1 N N N 9.995 34.482 16.503 1.912 -0.278 -0.079 N9 CJK 18 CJK O11 O2 O 0 1 N N N 10.764 32.631 15.447 0.002 0.633 -0.755 O11 CJK 19 CJK O19 O3 O 0 1 N N N 11.912 36.472 15.014 -1.600 -3.717 0.108 O19 CJK 20 CJK S20 S1 S 0 1 N N N 14.509 36.568 20.338 -4.445 1.443 0.148 S20 CJK 21 CJK O22 O4 O 0 1 N N N 13.800 37.525 21.130 -3.565 2.385 0.744 O22 CJK 22 CJK N23 N3 N 0 1 N N N 16.018 37.117 20.146 -4.633 1.910 -1.429 N23 CJK 23 CJK H1 H1 H 0 1 N N N 5.720 36.518 11.215 8.866 0.872 0.162 H1 CJK 24 CJK H2 H2 H 0 1 N N N 7.393 36.638 10.573 8.443 -0.092 1.597 H2 CJK 25 CJK H3 H3 H 0 1 N N N 6.469 35.108 10.391 8.628 -0.886 0.015 H3 CJK 26 CJK H4 H4 H 0 1 N N N 8.377 37.231 12.740 6.460 1.210 2.111 H4 CJK 27 CJK H5 H5 H 0 1 N N N 7.012 32.847 14.489 4.515 -0.313 -2.149 H5 CJK 28 CJK H6 H6 H 0 1 N N N 6.178 33.610 12.315 6.904 -0.685 -1.684 H6 CJK 29 CJK H7 H7 H 0 1 N N N 7.982 34.705 17.004 2.345 1.774 -0.047 H7 CJK 30 CJK H8 H8 H 0 1 N N N 8.441 33.098 16.345 2.531 0.988 -1.633 H8 CJK 31 CJK H9 H9 H 0 1 N N N 12.981 33.417 16.223 0.324 -2.139 0.565 H9 CJK 32 CJK H10 H10 H 0 1 N N N 13.405 34.412 18.787 -1.655 0.804 0.221 H10 CJK 33 CJK H11 H11 H 0 1 N N N 13.990 38.641 18.432 -5.384 -1.259 0.054 H11 CJK 34 CJK H12 H12 H 0 1 N N N 12.840 38.625 16.248 -4.200 -3.417 0.039 H12 CJK 35 CJK H13 H13 H 0 1 N N N 9.174 36.493 14.934 4.069 1.572 1.650 H13 CJK 36 CJK H14 H14 H 0 1 N N N 10.233 35.312 17.007 2.367 -1.023 0.344 H14 CJK 37 CJK H15 H15 H 0 1 N N N 11.658 35.580 14.810 -1.387 -4.043 -0.777 H15 CJK 38 CJK H16 H16 H 0 1 N N N 16.477 37.148 21.034 -4.291 1.351 -2.145 H16 CJK 39 CJK H17 H17 H 0 1 N N N 16.519 36.507 19.533 -5.085 2.743 -1.638 H17 CJK 40 # 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 CJK C1 C2 SING N N 1 CJK C2 C7 DOUB Y N 2 CJK C2 C3 SING Y N 3 CJK C7 C6 SING Y N 4 CJK C3 C4 DOUB Y N 5 CJK C6 C5 DOUB Y N 6 CJK C4 C5 SING Y N 7 CJK C5 C8 SING N N 8 CJK O19 C18 SING N N 9 CJK O11 C10 DOUB N N 10 CJK C10 N12 SING N N 11 CJK C10 N9 SING N N 12 CJK C8 N9 SING N N 13 CJK C18 C17 DOUB Y N 14 CJK C18 C13 SING Y N 15 CJK N12 C13 SING N N 16 CJK C17 C16 SING Y N 17 CJK C13 C14 DOUB Y N 18 CJK C16 C15 DOUB Y N 19 CJK C14 C15 SING Y N 20 CJK C15 S20 SING N N 21 CJK N23 S20 SING N N 22 CJK S20 O21 DOUB N N 23 CJK S20 O22 DOUB N N 24 CJK C1 H1 SING N N 25 CJK C1 H2 SING N N 26 CJK C1 H3 SING N N 27 CJK C3 H4 SING N N 28 CJK C6 H5 SING N N 29 CJK C7 H6 SING N N 30 CJK C8 H7 SING N N 31 CJK C8 H8 SING N N 32 CJK N12 H9 SING N N 33 CJK C14 H10 SING N N 34 CJK C16 H11 SING N N 35 CJK C17 H12 SING N N 36 CJK C4 H13 SING N N 37 CJK N9 H14 SING N N 38 CJK O19 H15 SING N N 39 CJK N23 H16 SING N N 40 CJK N23 H17 SING N N 41 # 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 CJK InChI InChI 1.03 "InChI=1S/C15H17N3O4S/c1-10-2-4-11(5-3-10)9-17-15(20)18-13-8-12(23(16,21)22)6-7-14(13)19/h2-8,19H,9H2,1H3,(H2,16,21,22)(H2,17,18,20)" CJK InChIKey InChI 1.03 WPPWDFYGZHFOAE-UHFFFAOYSA-N CJK SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)cc1" CJK SMILES CACTVS 3.385 "Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)cc1" CJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N" CJK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)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 CJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(4-methylphenyl)methyl]-3-(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 CJK "Create component" 2017-11-28 EBI CJK "Initial release" 2018-10-10 RCSB #