data_9EG # _chem_comp.id 9EG _chem_comp.name "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Cl3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-26 _chem_comp.pdbx_modified_date 2018-04-20 _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 315.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EG _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 5VL2 _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 9EG C12 C1 C 0 1 Y N N -41.159 22.706 1.127 -2.888 -1.189 0.209 C12 9EG 1 9EG C11 C2 C 0 1 Y N N -39.927 23.061 0.625 -1.741 -0.648 -0.355 C11 9EG 2 9EG CL2 CL1 CL 0 0 N N N -43.786 23.106 1.753 -5.491 -1.122 0.946 CL2 9EG 3 9EG CL1 CL2 CL 0 0 N N N -31.695 19.125 -1.447 7.000 1.084 0.478 CL1 9EG 4 9EG C8 C3 C 0 1 N N N -37.804 22.009 0.035 0.634 -0.788 -0.294 C8 9EG 5 9EG N1 N1 N 0 1 N N N -38.974 22.085 0.694 -0.561 -1.401 -0.401 N1 9EG 6 9EG C4 C4 C 0 1 Y N N -35.891 20.452 -0.151 3.011 -0.884 -0.224 C4 9EG 7 9EG C5 C5 C 0 1 Y N N -35.333 20.893 -1.352 4.117 -1.269 -0.970 C5 9EG 8 9EG C6 C6 C 0 1 Y N N -34.077 20.481 -1.728 5.339 -0.664 -0.753 C6 9EG 9 9EG C1 C7 C 0 1 Y N N -33.347 19.613 -0.927 5.462 0.325 0.207 C1 9EG 10 9EG C2 C8 C 0 1 Y N N -33.878 19.180 0.291 4.361 0.710 0.952 C2 9EG 11 9EG C3 C9 C 0 1 Y N N -35.153 19.590 0.663 3.135 0.112 0.734 C3 9EG 12 9EG N7 N2 N 0 1 N N N -37.100 20.868 0.318 1.771 -1.496 -0.443 N7 9EG 13 9EG O9 O1 O 0 1 N N N -37.415 22.875 -0.734 0.687 0.405 -0.063 O9 9EG 14 9EG C13 C10 C 0 1 Y N N -42.210 23.600 1.085 -4.053 -0.446 0.248 C13 9EG 15 9EG C14 C11 C 0 1 Y N N -42.065 24.848 0.548 -4.074 0.839 -0.270 C14 9EG 16 9EG C15 C12 C 0 1 Y N N -40.853 25.231 0.021 -2.929 1.381 -0.827 C15 9EG 17 9EG C16 C13 C 0 1 Y N N -39.791 24.350 0.042 -1.764 0.640 -0.873 C16 9EG 18 9EG CL3 CL3 CL 0 0 N N N -43.486 25.965 0.540 -5.538 1.770 -0.220 CL3 9EG 19 9EG H1 H1 H 0 1 N N N -41.304 21.725 1.555 -2.872 -2.190 0.613 H1 9EG 20 9EG H2 H2 H 0 1 N N N -39.172 21.328 1.316 -0.604 -2.364 -0.510 H2 9EG 21 9EG H3 H3 H 0 1 N N N -35.892 21.562 -1.990 4.022 -2.041 -1.720 H3 9EG 22 9EG H4 H4 H 0 1 N N N -33.653 20.836 -2.656 6.200 -0.963 -1.333 H4 9EG 23 9EG H5 H5 H 0 1 N N N -33.303 18.533 0.937 4.460 1.482 1.701 H5 9EG 24 9EG H6 H6 H 0 1 N N N -35.578 19.238 1.592 2.276 0.416 1.313 H6 9EG 25 9EG H7 H7 H 0 1 N N N -37.540 20.247 0.967 1.730 -2.431 -0.701 H7 9EG 26 9EG H8 H8 H 0 1 N N N -40.734 26.216 -0.407 -2.947 2.382 -1.230 H8 9EG 27 9EG H9 H9 H 0 1 N N N -38.845 24.643 -0.390 -0.871 1.064 -1.308 H9 9EG 28 # 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 9EG C6 C5 DOUB Y N 1 9EG C6 C1 SING Y N 2 9EG CL1 C1 SING N N 3 9EG C5 C4 SING Y N 4 9EG C1 C2 DOUB Y N 5 9EG O9 C8 DOUB N N 6 9EG C4 N7 SING N N 7 9EG C4 C3 DOUB Y N 8 9EG C15 C16 DOUB Y N 9 9EG C15 C14 SING Y N 10 9EG C8 N7 SING N N 11 9EG C8 N1 SING N N 12 9EG C16 C11 SING Y N 13 9EG C2 C3 SING Y N 14 9EG CL3 C14 SING N N 15 9EG C14 C13 DOUB Y N 16 9EG C11 N1 SING N N 17 9EG C11 C12 DOUB Y N 18 9EG C13 C12 SING Y N 19 9EG C13 CL2 SING N N 20 9EG C12 H1 SING N N 21 9EG N1 H2 SING N N 22 9EG C5 H3 SING N N 23 9EG C6 H4 SING N N 24 9EG C2 H5 SING N N 25 9EG C3 H6 SING N N 26 9EG N7 H7 SING N N 27 9EG C15 H8 SING N N 28 9EG C16 H9 SING N N 29 # 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 9EG SMILES ACDLabs 12.01 "c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl" 9EG InChI InChI 1.03 "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" 9EG InChIKey InChI 1.03 ICUTUKXCWQYESQ-UHFFFAOYSA-N 9EG SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" 9EG SMILES CACTVS 3.385 "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" 9EG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl" 9EG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)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 9EG "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" 9EG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)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 9EG "Create component" 2017-04-26 RCSB 9EG "Initial release" 2018-04-25 RCSB #