data_W9M # _chem_comp.id W9M _chem_comp.name "3-(3,4-dichlorophenyl)-1,1-dimethyl-urea" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-09 _chem_comp.pdbx_modified_date 2014-09-26 _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 233.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W9M _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 4C4X _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 W9M C1 C1 C 0 1 Y N N 12.149 19.078 -1.876 -1.844 0.653 -0.012 C1 W9M 1 W9M C2 C2 C 0 1 Y N N 12.783 18.948 -0.646 -2.134 -0.701 -0.044 C2 W9M 2 W9M C3 C3 C 0 1 Y N N 11.282 18.097 -2.324 -0.534 1.082 -0.110 C3 W9M 3 W9M CL4 CL4 CL 0 0 N N N 12.416 20.473 -2.871 -3.127 1.812 0.142 CL4 W9M 4 W9M C5 C5 C 0 1 Y N N 12.559 17.822 0.130 -1.113 -1.626 -0.172 C5 W9M 5 W9M CL6 CL6 CL 0 0 N N N 13.858 20.174 -0.059 -3.780 -1.238 0.079 CL6 W9M 6 W9M C7 C7 C 0 1 Y N N 11.075 16.955 -1.554 0.492 0.155 -0.239 C7 W9M 7 W9M C8 C8 C 0 1 Y N N 11.702 16.832 -0.318 0.198 -1.202 -0.270 C8 W9M 8 W9M N9 N9 N 0 1 N N N 10.193 15.935 -1.991 1.820 0.587 -0.338 N9 W9M 9 W9M C10 C10 C 0 1 N N N 10.313 15.176 -3.111 2.826 -0.246 -0.005 C10 W9M 10 W9M N11 N11 N 0 1 N N N 9.324 14.120 -3.333 4.087 0.221 0.079 N11 W9M 11 W9M O12 O12 O 0 1 N N N 11.195 15.316 -3.947 2.596 -1.419 0.218 O12 W9M 12 W9M C13 C13 C 0 1 N N N 8.224 13.849 -2.410 5.201 -0.709 0.279 C13 W9M 13 W9M C14 C14 C 0 1 N N N 9.359 13.246 -4.504 4.344 1.660 -0.028 C14 W9M 14 W9M H3 H3 H 0 1 N N N 10.768 18.216 -3.266 -0.308 2.138 -0.086 H3 W9M 15 W9M H5 H5 H 0 1 N N N 13.053 17.717 1.085 -1.342 -2.682 -0.195 H5 W9M 16 W9M H8 H8 H 0 1 N N N 11.519 15.961 0.294 0.994 -1.925 -0.369 H8 W9M 17 W9M H9 H9 H 0 1 N N N 9.397 15.755 -1.413 2.015 1.485 -0.647 H9 W9M 18 W9M H131 H131 H 0 0 N N N 7.620 13.013 -2.793 5.581 -1.034 -0.690 H131 W9M 19 W9M H132 H132 H 0 0 N N N 8.631 13.585 -1.423 5.997 -0.210 0.832 H132 W9M 20 W9M H133 H133 H 0 0 N N N 7.593 14.745 -2.319 4.855 -1.575 0.843 H133 W9M 21 W9M H141 H141 H 0 0 N N N 8.522 12.534 -4.456 3.413 2.179 -0.255 H141 W9M 22 W9M H142 H142 H 0 0 N N N 9.272 13.853 -5.417 4.744 2.029 0.917 H142 W9M 23 W9M H143 H143 H 0 0 N N N 10.310 12.693 -4.520 5.066 1.842 -0.824 H143 W9M 24 # 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 W9M C1 C2 SING Y N 1 W9M C1 C3 DOUB Y N 2 W9M C1 CL4 SING N N 3 W9M C2 C5 DOUB Y N 4 W9M C2 CL6 SING N N 5 W9M C3 C7 SING Y N 6 W9M C5 C8 SING Y N 7 W9M C7 C8 DOUB Y N 8 W9M C7 N9 SING N N 9 W9M N9 C10 SING N N 10 W9M C10 N11 SING N N 11 W9M C10 O12 DOUB N N 12 W9M N11 C13 SING N N 13 W9M N11 C14 SING N N 14 W9M C3 H3 SING N N 15 W9M C5 H5 SING N N 16 W9M C8 H8 SING N N 17 W9M N9 H9 SING N N 18 W9M C13 H131 SING N N 19 W9M C13 H132 SING N N 20 W9M C13 H133 SING N N 21 W9M C14 H141 SING N N 22 W9M C14 H142 SING N N 23 W9M C14 H143 SING N N 24 # 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 W9M SMILES ACDLabs 12.01 "Clc1ccc(NC(=O)N(C)C)cc1Cl" W9M InChI InChI 1.03 "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" W9M InChIKey InChI 1.03 XMTQQYYKAHVGBJ-UHFFFAOYSA-N W9M SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" W9M SMILES CACTVS 3.385 "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" W9M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl" W9M SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)C(=O)Nc1ccc(c(c1)Cl)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 W9M "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3,4-dichlorophenyl)-1,1-dimethylurea" W9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(3,4-dichlorophenyl)-1,1-dimethyl-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 W9M "Create component" 2013-09-09 EBI W9M "Modify descriptor" 2014-09-05 RCSB W9M "Initial release" 2014-10-01 RCSB #