data_M0J # _chem_comp.id M0J _chem_comp.name "N-[(2S)-2-hydroxypropyl]-N'-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-10 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M0J _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 5QPL _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 M0J N1 N1 N 0 1 N N N -5.661 -9.596 -17.713 0.693 -0.873 0.184 N1 M0J 1 M0J C4 C1 C 0 1 Y N N -4.884 -10.177 -16.727 2.020 -0.433 0.106 C4 M0J 2 M0J C5 C2 C 0 1 Y N N -5.025 -11.555 -16.486 2.353 0.851 0.518 C5 M0J 3 M0J C6 C3 C 0 1 Y N N -4.256 -12.076 -15.468 3.663 1.281 0.440 C6 M0J 4 M0J C7 C4 C 0 1 Y N N -3.364 -11.253 -14.753 4.642 0.436 -0.048 C7 M0J 5 M0J C8 C5 C 0 1 Y N N -3.255 -9.922 -15.028 4.314 -0.842 -0.460 C8 M0J 6 M0J O O1 O 0 1 N N N -6.673 -8.029 -16.345 -0.080 1.168 -0.229 O M0J 7 M0J C3 C6 C 0 1 N N N -6.534 -8.524 -17.485 -0.317 -0.009 -0.041 C3 M0J 8 M0J N N2 N 0 1 N N N -7.208 -8.094 -18.600 -1.590 -0.451 -0.058 N M0J 9 M0J C2 C7 C 0 1 N N N -8.193 -6.979 -18.577 -2.688 0.487 -0.303 C2 M0J 10 M0J C1 C8 C 0 1 N N S -9.630 -7.508 -18.455 -4.019 -0.266 -0.271 C1 M0J 11 M0J O1 O2 O 0 1 N N N -9.744 -8.212 -17.263 -4.245 -0.778 1.044 O1 M0J 12 M0J C C9 C 0 1 N N N -10.630 -6.327 -18.566 -5.154 0.687 -0.648 C M0J 13 M0J C9 C10 C 0 1 Y N N -4.000 -9.364 -16.004 3.007 -1.281 -0.378 C9 M0J 14 M0J H1 H1 H 0 1 N N N -5.596 -9.962 -18.641 0.501 -1.799 0.396 H1 M0J 15 M0J H2 H2 H 0 1 N N N -5.698 -12.170 -17.066 1.588 1.511 0.899 H2 M0J 16 M0J H3 H3 H 0 1 N N N -4.338 -13.123 -15.217 3.922 2.280 0.761 H3 M0J 17 M0J H4 H4 H 0 1 N N N -2.755 -11.684 -13.972 5.666 0.775 -0.108 H4 M0J 18 M0J H5 H5 H 0 1 N N N -2.568 -9.311 -14.461 5.081 -1.500 -0.841 H5 M0J 19 M0J H6 H6 H 0 1 N N N -7.029 -8.552 -19.471 -1.779 -1.391 0.091 H6 M0J 20 M0J H7 H7 H 0 1 N N N -7.977 -6.327 -17.718 -2.687 1.257 0.469 H7 M0J 21 M0J H8 H8 H 0 1 N N N -8.102 -6.401 -19.508 -2.558 0.952 -1.280 H8 M0J 22 M0J H9 H9 H 0 1 N N N -9.814 -8.182 -19.305 -3.987 -1.092 -0.981 H9 M0J 23 M0J H10 H10 H 0 1 N N N -10.629 -8.545 -17.175 -4.286 -0.097 1.730 H10 M0J 24 M0J H11 H11 H 0 1 N N N -11.658 -6.707 -18.478 -4.982 1.078 -1.651 H11 M0J 25 M0J H12 H12 H 0 1 N N N -10.436 -5.605 -17.759 -6.103 0.151 -0.625 H12 M0J 26 M0J H13 H13 H 0 1 N N N -10.504 -5.831 -19.540 -5.187 1.513 0.062 H13 M0J 27 M0J H14 H14 H 0 1 N N N -3.917 -8.310 -16.225 2.752 -2.282 -0.696 H14 M0J 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 M0J N C2 SING N N 1 M0J N C3 SING N N 2 M0J C2 C1 SING N N 3 M0J C C1 SING N N 4 M0J C1 O1 SING N N 5 M0J N1 C3 SING N N 6 M0J N1 C4 SING N N 7 M0J C3 O DOUB N N 8 M0J C4 C5 DOUB Y N 9 M0J C4 C9 SING Y N 10 M0J C5 C6 SING Y N 11 M0J C9 C8 DOUB Y N 12 M0J C6 C7 DOUB Y N 13 M0J C8 C7 SING Y N 14 M0J N1 H1 SING N N 15 M0J C5 H2 SING N N 16 M0J C6 H3 SING N N 17 M0J C7 H4 SING N N 18 M0J C8 H5 SING N N 19 M0J N H6 SING N N 20 M0J C2 H7 SING N N 21 M0J C2 H8 SING N N 22 M0J C1 H9 SING N N 23 M0J O1 H10 SING N N 24 M0J C H11 SING N N 25 M0J C H12 SING N N 26 M0J C H13 SING N N 27 M0J C9 H14 SING N N 28 # # 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 M0J SMILES ACDLabs 12.01 "N(C(=O)NCC(O)C)c1ccccc1" M0J InChI InChI 1.03 "InChI=1S/C10H14N2O2/c1-8(13)7-11-10(14)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H2,11,12,14)/t8-/m0/s1" M0J InChIKey InChI 1.03 XEAXHIGGZMUNSO-QMMMGPOBSA-N M0J SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CNC(=O)Nc1ccccc1" M0J SMILES CACTVS 3.385 "C[CH](O)CNC(=O)Nc1ccccc1" M0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CNC(=O)Nc1ccccc1)O" M0J SMILES "OpenEye OEToolkits" 2.0.6 "CC(CNC(=O)Nc1ccccc1)O" # # 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 M0J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-hydroxypropyl]-N'-phenylurea" M0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S})-2-oxidanylpropyl]-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 M0J "Create component" 2019-03-15 RCSB M0J "Initial release" 2020-04-15 RCSB ##