data_D7W # _chem_comp.id D7W _chem_comp.name "1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-08 _chem_comp.pdbx_modified_date 2018-03-02 _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 266.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7W _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 6FFH _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 D7W C13 C1 C 0 1 Y N N -24.730 14.989 40.542 2.316 -0.063 -0.330 C13 D7W 1 D7W C15 C2 C 0 1 Y N N -26.068 13.231 39.465 4.529 0.412 0.456 C15 D7W 2 D7W C17 C3 C 0 1 Y N N -25.329 13.015 41.805 2.856 2.124 0.506 C17 D7W 3 D7W C01 C4 C 0 1 N N N -21.801 18.265 47.081 -4.558 2.012 -0.532 C01 D7W 4 D7W C03 C5 C 0 1 N N N -22.977 20.307 46.033 -4.793 -0.540 0.062 C03 D7W 5 D7W C04 C6 C 0 1 N N N -23.881 20.515 44.816 -3.716 -1.570 0.341 C04 D7W 6 D7W C07 C7 C 0 1 N N N -23.338 18.247 44.898 -2.713 0.343 -0.077 C07 D7W 7 D7W C09 C8 C 0 1 N N N -23.967 16.210 43.378 -0.403 0.793 -0.106 C09 D7W 8 D7W C12 C9 C 0 1 Y N N -24.672 14.271 41.769 1.933 1.237 -0.032 C12 D7W 9 D7W C14 C10 C 0 1 Y N N -25.418 14.466 39.434 3.613 -0.473 -0.085 C14 D7W 10 D7W C16 C11 C 0 1 Y N N -26.013 12.512 40.675 4.149 1.708 0.754 C16 D7W 11 D7W N02 N1 N 0 1 N N N -22.661 18.849 46.038 -4.023 0.689 -0.202 N02 D7W 12 D7W N06 N2 N 0 1 N N N -24.035 19.205 44.198 -2.556 -0.927 0.228 N06 D7W 13 D7W N08 N3 N 0 1 N N N -23.273 16.819 44.549 -1.674 1.218 -0.248 N08 D7W 14 D7W N11 N4 N 0 1 N N N -23.944 14.806 42.973 0.619 1.654 -0.275 N11 D7W 15 D7W O05 O1 O 0 1 N N N -24.358 21.582 44.465 -3.878 -2.744 0.612 O05 D7W 16 D7W O10 O2 O 0 1 N N N -24.624 16.967 42.688 -0.179 -0.369 0.176 O10 D7W 17 D7W CL1 CL1 CL 0 0 N N N -25.470 15.418 37.894 4.094 -2.099 -0.456 CL18 D7W 18 D7W H1 H1 H 0 1 N N N -24.239 15.948 40.461 1.600 -0.755 -0.749 H1 D7W 19 D7W H2 H2 H 0 1 N N N -26.589 12.845 38.601 5.541 0.088 0.652 H2 D7W 20 D7W H3 H3 H 0 1 N N N -25.306 12.431 42.713 2.560 3.137 0.739 H3 D7W 21 D7W H4 H4 H 0 1 N N N -21.478 19.055 47.775 -4.724 2.576 0.385 H4 D7W 22 D7W H5 H5 H 0 1 N N N -22.364 17.499 47.634 -3.846 2.545 -1.162 H5 D7W 23 D7W H6 H6 H 0 1 N N N -20.918 17.805 46.613 -5.502 1.899 -1.066 H6 D7W 24 D7W H7 H7 H 0 1 N N N -22.056 20.901 45.936 -5.379 -0.823 -0.812 H7 D7W 25 D7W H8 H8 H 0 1 N N N -23.502 20.592 46.957 -5.439 -0.410 0.931 H8 D7W 26 D7W H9 H9 H 0 1 N N N -26.505 11.553 40.741 4.865 2.395 1.180 H9 D7W 27 D7W H10 H10 H 0 1 N N N -22.729 16.218 45.135 -1.853 2.145 -0.473 H10 D7W 28 D7W H11 H11 H 0 1 N N N -23.414 14.164 43.527 0.444 2.563 -0.564 H11 D7W 29 # 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 D7W CL1 C14 SING N N 1 D7W C14 C15 DOUB Y N 2 D7W C14 C13 SING Y N 3 D7W C15 C16 SING Y N 4 D7W C13 C12 DOUB Y N 5 D7W C16 C17 DOUB Y N 6 D7W C12 C17 SING Y N 7 D7W C12 N11 SING N N 8 D7W O10 C09 DOUB N N 9 D7W N11 C09 SING N N 10 D7W C09 N08 SING N N 11 D7W N06 C04 SING N N 12 D7W N06 C07 DOUB N N 13 D7W O05 C04 DOUB N N 14 D7W N08 C07 SING N N 15 D7W C04 C03 SING N N 16 D7W C07 N02 SING N N 17 D7W C03 N02 SING N N 18 D7W N02 C01 SING N N 19 D7W C13 H1 SING N N 20 D7W C15 H2 SING N N 21 D7W C17 H3 SING N N 22 D7W C01 H4 SING N N 23 D7W C01 H5 SING N N 24 D7W C01 H6 SING N N 25 D7W C03 H7 SING N N 26 D7W C03 H8 SING N N 27 D7W C16 H9 SING N N 28 D7W N08 H10 SING N N 29 D7W N11 H11 SING N N 30 # 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 D7W InChI InChI 1.03 "InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)" D7W InChIKey InChI 1.03 DWPQODZAOSWNHB-UHFFFAOYSA-N D7W SMILES_CANONICAL CACTVS 3.385 "CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2" D7W SMILES CACTVS 3.385 "CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2" D7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CC(=O)N=C1NC(=O)Nc2cccc(c2)Cl" D7W SMILES "OpenEye OEToolkits" 2.0.6 "CN1CC(=O)N=C1NC(=O)Nc2cccc(c2)Cl" # 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 D7W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)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 D7W "Create component" 2018-01-08 EBI D7W "Initial release" 2018-03-07 RCSB #