data_MPD # _chem_comp.id MPD _chem_comp.name "(4S)-2-METHYL-2,4-PENTANEDIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 118.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPD _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 ? _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 MPD C1 C1 C 0 1 N N N -2.503 -3.420 8.511 -1.297 -0.463 -1.462 C1 MPD 1 MPD C2 C2 C 0 1 N N N -2.962 -4.044 9.830 -1.118 -0.087 0.010 C2 MPD 2 MPD O2 O2 O 0 1 N N N -2.698 -5.408 9.790 -1.061 1.336 0.134 O2 MPD 3 MPD CM CM C 0 1 N N N -4.456 -3.762 9.953 -2.300 -0.622 0.820 CM MPD 4 MPD C3 C3 C 0 1 N N N -2.278 -3.458 11.042 0.181 -0.698 0.539 C3 MPD 5 MPD C4 C4 C 0 1 N N S -2.192 -4.181 12.269 1.363 -0.162 -0.272 C4 MPD 6 MPD O4 O4 O 0 1 N N N -1.996 -5.510 12.308 1.491 1.245 -0.055 O4 MPD 7 MPD C5 C5 C 0 1 N N N -1.655 -3.474 13.505 2.647 -0.865 0.173 C5 MPD 8 MPD H11 H11 H 0 1 N N N -2.705 -2.339 8.526 -0.455 -0.082 -2.040 H11 MPD 9 MPD H12 H12 H 0 1 N N N -1.424 -3.589 8.381 -1.341 -1.548 -1.557 H12 MPD 10 MPD H13 H13 H 0 1 N N N -3.050 -3.883 7.677 -2.223 -0.028 -1.839 H13 MPD 11 MPD HO2 HO2 H 0 1 N N N -2.978 -5.809 10.604 -0.948 1.647 1.043 HO2 MPD 12 MPD HM1 HM1 H 0 1 N N N -4.835 -4.193 10.891 -2.344 -1.707 0.725 HM1 MPD 13 MPD HM2 HM2 H 0 1 N N N -4.625 -2.675 9.955 -2.173 -0.354 1.869 HM2 MPD 14 MPD HM3 HM3 H 0 1 N N N -4.986 -4.214 9.101 -3.226 -0.187 0.444 HM3 MPD 15 MPD H31 H31 H 0 1 N N N -1.239 -3.269 10.735 0.308 -0.429 1.587 H31 MPD 16 MPD H32 H32 H 0 1 N N N -2.830 -2.536 11.278 0.137 -1.783 0.444 H32 MPD 17 MPD H4 H4 H 0 1 N N N -3.290 -4.137 12.316 1.193 -0.352 -1.332 H4 MPD 18 MPD HO4 HO4 H 0 1 N N N -1.969 -5.800 13.212 1.645 1.488 0.868 HO4 MPD 19 MPD H51 H51 H 0 1 N N N -1.657 -4.171 14.356 2.549 -1.939 0.007 H51 MPD 20 MPD H52 H52 H 0 1 N N N -0.627 -3.131 13.314 3.489 -0.484 -0.405 H52 MPD 21 MPD H53 H53 H 0 1 N N N -2.293 -2.609 13.738 2.817 -0.675 1.232 H53 MPD 22 # # 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 MPD C1 C2 SING N N 1 MPD C1 H11 SING N N 2 MPD C1 H12 SING N N 3 MPD C1 H13 SING N N 4 MPD C2 O2 SING N N 5 MPD C2 CM SING N N 6 MPD C2 C3 SING N N 7 MPD O2 HO2 SING N N 8 MPD CM HM1 SING N N 9 MPD CM HM2 SING N N 10 MPD CM HM3 SING N N 11 MPD C3 C4 SING N N 12 MPD C3 H31 SING N N 13 MPD C3 H32 SING N N 14 MPD C4 O4 SING N N 15 MPD C4 C5 SING N N 16 MPD C4 H4 SING N N 17 MPD O4 HO4 SING N N 18 MPD C5 H51 SING N N 19 MPD C5 H52 SING N N 20 MPD C5 H53 SING N N 21 # # 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 MPD SMILES ACDLabs 11.02 "OC(C)CC(O)(C)C" MPD SMILES_CANONICAL CACTVS 3.352 "C[C@H](O)CC(C)(C)O" MPD SMILES CACTVS 3.352 "C[CH](O)CC(C)(C)O" MPD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CC(C)(C)O)O" MPD SMILES "OpenEye OEToolkits" 1.7.0 "CC(CC(C)(C)O)O" MPD InChI InChI 1.03 "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1" MPD InChIKey InChI 1.03 SVTBMSDMJJWYQN-YFKPBYRVSA-N # # 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 MPD "SYSTEMATIC NAME" ACDLabs 11.02 "(4S)-2-methylpentane-2,4-diol" MPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4S)-2-methylpentane-2,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MPD "Create component" 1999-07-08 RCSB MPD "Modify descriptor" 2011-06-04 RCSB ##