data_S0A # _chem_comp.id S0A _chem_comp.name "1-[(1R)-1-cyclopropylethyl]-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-05 _chem_comp.pdbx_modified_date 2014-04-11 _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 204.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0A _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 3WK4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0A C15 C15 C 0 1 Y N N -18.107 -12.308 68.877 -4.804 0.465 -0.179 C15 S0A 1 S0A C14 C14 C 0 1 Y N N -19.277 -11.600 68.781 -3.821 1.357 0.209 C14 S0A 2 S0A C13 C13 C 0 1 Y N N -16.993 -11.876 68.184 -4.498 -0.872 -0.351 C13 S0A 3 S0A C11 C11 C 0 1 Y N N -19.314 -10.478 67.991 -2.530 0.916 0.421 C11 S0A 4 S0A C12 C12 C 0 1 Y N N -17.025 -10.749 67.385 -3.209 -1.320 -0.140 C12 S0A 5 S0A C9 C9 C 0 1 Y N N -18.207 -10.043 67.290 -2.219 -0.426 0.244 C9 S0A 6 S0A C1 C1 C 0 1 N N N -17.720 -8.866 65.273 0.134 -0.089 0.138 C1 S0A 7 S0A C4 C4 C 0 1 N N N -18.083 -5.891 61.360 5.040 0.677 0.536 C4 S0A 8 S0A C5 C5 C 0 1 N N N -18.751 -5.337 62.612 4.950 -0.689 -0.147 C5 S0A 9 S0A C2 C2 C 0 1 N N N -18.609 -6.820 62.442 3.770 -0.165 0.673 C2 S0A 10 S0A C10 C10 C 0 1 N N N -16.182 -7.015 63.120 2.794 0.209 -1.596 C10 S0A 11 S0A C7 C7 C 0 1 N N R -17.617 -7.605 63.215 2.529 0.299 -0.091 C7 S0A 12 S0A N6 N6 N 0 1 N N N -18.309 -8.881 66.493 -0.911 -0.877 0.458 N6 S0A 13 S0A N3 N3 N 0 1 N N N -18.031 -7.716 64.602 1.392 -0.558 0.257 N3 S0A 14 S0A O8 O8 O 0 1 N N N -17.028 -9.800 64.865 -0.057 1.045 -0.258 O8 S0A 15 S0A H1 H1 H 0 1 N N N -18.057 -13.196 69.489 -5.813 0.813 -0.344 H1 S0A 16 S0A H2 H2 H 0 1 N N N -20.157 -11.920 69.319 -4.064 2.401 0.347 H2 S0A 17 S0A H3 H3 H 0 1 N N N -16.072 -12.434 68.269 -5.269 -1.567 -0.650 H3 S0A 18 S0A H4 H4 H 0 1 N N N -20.235 -9.920 67.916 -1.763 1.613 0.725 H4 S0A 19 S0A H5 H5 H 0 1 N N N -16.145 -10.428 66.847 -2.971 -2.365 -0.274 H5 S0A 20 S0A H6 H6 H 0 1 N N N -16.999 -5.772 61.213 5.685 0.761 1.410 H6 S0A 21 S0A H7 H7 H 0 1 N N N -18.594 -5.830 60.388 4.992 1.561 -0.100 H7 S0A 22 S0A H8 H8 H 0 1 N N N -18.150 -4.811 63.368 4.843 -0.704 -1.231 H8 S0A 23 S0A H9 H9 H 0 1 N N N -19.744 -4.869 62.543 5.537 -1.504 0.278 H9 S0A 24 S0A H10 H10 H 0 1 N N N -19.536 -7.352 62.183 3.580 -0.635 1.638 H10 S0A 25 S0A H11 H11 H 0 1 N N N -15.490 -7.635 63.710 3.639 0.846 -1.855 H11 S0A 26 S0A H12 H12 H 0 1 N N N -15.859 -7.004 62.069 3.021 -0.823 -1.863 H12 S0A 27 S0A H13 H13 H 0 1 N N N -16.181 -5.988 63.514 1.909 0.539 -2.141 H13 S0A 28 S0A H14 H14 H 0 1 N N N -17.578 -8.617 62.785 2.302 1.331 0.176 H14 S0A 29 S0A H15 H15 H 0 1 N N N -18.809 -8.081 66.825 -0.758 -1.756 0.837 H15 S0A 30 S0A H16 H16 H 0 1 N N N -18.528 -6.975 65.053 1.545 -1.462 0.572 H16 S0A 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 S0A C4 C2 SING N N 1 S0A C4 C5 SING N N 2 S0A C2 C5 SING N N 3 S0A C2 C7 SING N N 4 S0A C10 C7 SING N N 5 S0A C7 N3 SING N N 6 S0A N3 C1 SING N N 7 S0A O8 C1 DOUB N N 8 S0A C1 N6 SING N N 9 S0A N6 C9 SING N N 10 S0A C9 C12 DOUB Y N 11 S0A C9 C11 SING Y N 12 S0A C12 C13 SING Y N 13 S0A C11 C14 DOUB Y N 14 S0A C13 C15 DOUB Y N 15 S0A C14 C15 SING Y N 16 S0A C15 H1 SING N N 17 S0A C14 H2 SING N N 18 S0A C13 H3 SING N N 19 S0A C11 H4 SING N N 20 S0A C12 H5 SING N N 21 S0A C4 H6 SING N N 22 S0A C4 H7 SING N N 23 S0A C5 H8 SING N N 24 S0A C5 H9 SING N N 25 S0A C2 H10 SING N N 26 S0A C10 H11 SING N N 27 S0A C10 H12 SING N N 28 S0A C10 H13 SING N N 29 S0A C7 H14 SING N N 30 S0A N6 H15 SING N N 31 S0A N3 H16 SING N N 32 # 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 S0A SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)NC(C)C2CC2" S0A InChI InChI 1.03 "InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)/t9-/m1/s1" S0A InChIKey InChI 1.03 VBBOGUVAPQGDSX-SECBINFHSA-N S0A SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)Nc1ccccc1)C2CC2" S0A SMILES CACTVS 3.385 "C[CH](NC(=O)Nc1ccccc1)C2CC2" S0A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C1CC1)NC(=O)Nc2ccccc2" S0A SMILES "OpenEye OEToolkits" 1.7.6 "CC(C1CC1)NC(=O)Nc2ccccc2" # 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 S0A "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1R)-1-cyclopropylethyl]-3-phenylurea" S0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(1R)-1-cyclopropylethyl]-3-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 S0A "Create component" 2013-11-05 PDBJ S0A "Initial release" 2014-04-16 RCSB #