data_S9V # _chem_comp.id S9V _chem_comp.name "1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-06 _chem_comp.pdbx_modified_date 2020-04-17 _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 242.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9V _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 5RB6 _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 S9V N1 N1 N 0 1 N N N -26.585 99.764 136.135 -0.130 1.218 0.355 N1 S9V 1 S9V C4 C1 C 0 1 N N N -26.477 100.575 137.270 -1.150 0.387 0.060 C4 S9V 2 S9V C5 C2 C 0 1 Y N N -26.695 100.226 134.823 1.192 0.773 0.237 C5 S9V 3 S9V C6 C3 C 0 1 Y N N -27.396 101.428 134.492 2.192 1.658 -0.144 C6 S9V 4 S9V C7 C4 C 0 1 Y N N -27.465 101.801 133.144 3.495 1.216 -0.260 C7 S9V 5 S9V C8 C5 C 0 1 Y N N -26.838 100.969 132.176 3.805 -0.106 0.004 C8 S9V 6 S9V C10 C6 C 0 1 Y N N -26.107 99.424 133.811 1.506 -0.553 0.507 C10 S9V 7 S9V N N2 N 0 1 N N N -26.417 99.794 138.392 -2.422 0.779 0.272 N S9V 8 S9V C C7 C 0 1 N N N -28.680 98.719 138.242 -3.492 -0.469 -1.539 C S9V 9 S9V O O1 O 0 1 N N N -27.101 101.575 140.060 -5.938 -0.321 -0.030 O S9V 10 S9V C1 C8 C 0 1 N N N -27.640 99.431 139.117 -3.530 -0.124 -0.049 C1 S9V 11 S9V C2 C9 C 0 1 N N N -27.276 98.539 140.293 -3.397 -1.407 0.775 C2 S9V 12 S9V C3 C10 C 0 1 N N N -28.209 100.767 139.725 -4.858 0.560 0.283 C3 S9V 13 S9V C9 C11 C 0 1 Y N N -26.187 99.802 132.486 2.811 -0.990 0.384 C9 S9V 14 S9V O1 O2 O 0 1 N N N -26.420 101.849 137.286 -0.922 -0.717 -0.396 O1 S9V 15 S9V CL CL1 CL 0 0 N N N -26.882 101.452 130.522 5.444 -0.659 -0.149 CL S9V 16 S9V H1 H1 H 0 1 N N N -26.583 98.774 136.275 -0.313 2.125 0.645 H1 S9V 17 S9V H2 H2 H 0 1 N N N -27.859 102.031 135.260 1.950 2.690 -0.351 H2 S9V 18 S9V H3 H3 H 0 1 N N N -27.983 102.701 132.846 4.273 1.904 -0.556 H3 S9V 19 S9V H4 H4 H 0 1 N N N -25.594 98.512 134.079 0.731 -1.242 0.808 H4 S9V 20 S9V H5 H5 H 0 1 N N N -25.531 99.467 138.721 -2.603 1.660 0.636 H5 S9V 21 S9V H6 H6 H 0 1 N N N -29.566 98.478 138.848 -2.546 -0.956 -1.775 H6 S9V 22 S9V H7 H7 H 0 1 N N N -28.972 99.378 137.411 -4.317 -1.141 -1.777 H7 S9V 23 S9V H8 H8 H 0 1 N N N -28.247 97.791 137.840 -3.587 0.445 -2.126 H8 S9V 24 S9V H9 H9 H 0 1 N N N -26.648 101.836 139.267 -6.813 0.048 0.156 H9 S9V 25 S9V H10 H10 H 0 1 N N N -26.530 99.047 140.922 -3.424 -1.161 1.837 H10 S9V 26 S9V H11 H11 H 0 1 N N N -28.177 98.331 140.888 -4.221 -2.079 0.536 H11 S9V 27 S9V H12 H12 H 0 1 N N N -26.857 97.593 139.920 -2.451 -1.894 0.539 H12 S9V 28 S9V H13 H13 H 0 1 N N N -28.840 101.280 138.984 -4.952 1.474 -0.304 H13 S9V 29 S9V H14 H14 H 0 1 N N N -28.803 100.549 140.625 -4.884 0.805 1.345 H14 S9V 30 S9V H15 H15 H 0 1 N N N -25.747 99.193 131.711 3.055 -2.022 0.589 H15 S9V 31 # # 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 S9V CL C8 SING N N 1 S9V C8 C9 DOUB Y N 2 S9V C8 C7 SING Y N 3 S9V C9 C10 SING Y N 4 S9V C7 C6 DOUB Y N 5 S9V C10 C5 DOUB Y N 6 S9V C6 C5 SING Y N 7 S9V C5 N1 SING N N 8 S9V N1 C4 SING N N 9 S9V C4 O1 DOUB N N 10 S9V C4 N SING N N 11 S9V C C1 SING N N 12 S9V N C1 SING N N 13 S9V C1 C3 SING N N 14 S9V C1 C2 SING N N 15 S9V C3 O SING N N 16 S9V N1 H1 SING N N 17 S9V C6 H2 SING N N 18 S9V C7 H3 SING N N 19 S9V C10 H4 SING N N 20 S9V N H5 SING N N 21 S9V C H6 SING N N 22 S9V C H7 SING N N 23 S9V C H8 SING N N 24 S9V O H9 SING N N 25 S9V C2 H10 SING N N 26 S9V C2 H11 SING N N 27 S9V C2 H12 SING N N 28 S9V C3 H13 SING N N 29 S9V C3 H14 SING N N 30 S9V C9 H15 SING N N 31 # # 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 S9V InChI InChI 1.03 "InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)" S9V InChIKey InChI 1.03 DBHMCYWQGLNEQR-UHFFFAOYSA-N S9V SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1" S9V SMILES CACTVS 3.385 "CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1" S9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl" S9V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl" # _pdbx_chem_comp_identifier.comp_id S9V _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-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 S9V "Create component" 2020-03-06 RCSB S9V "Initial release" 2020-04-22 RCSB ##