data_MAH # _chem_comp.id MAH _chem_comp.name "3-HYDROXY-3-METHYL-GLUTARIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-12 _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 162.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MAH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DQA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MAH C1 C1 C 0 1 N N N 13.319 -17.191 29.615 0.132 0.010 -2.479 C1 MAH 1 MAH C2 C2 C 0 1 N N N 12.963 -15.715 29.524 1.001 0.042 -1.249 C2 MAH 2 MAH C3 C3 C 0 1 N N N 12.651 -15.097 28.142 0.119 0.010 0.000 C3 MAH 3 MAH C4 C4 C 0 1 N N N 12.305 -13.600 28.368 1.001 0.042 1.249 C4 MAH 4 MAH C5 C5 C 0 1 N N N 12.210 -12.729 27.140 0.132 0.010 2.479 C5 MAH 5 MAH C6 C6 C 0 1 N N N 13.784 -15.262 27.100 -0.809 1.226 0.000 C6 MAH 6 MAH O1 O1 O 0 1 N N N 13.152 -17.779 30.695 0.693 0.031 -3.698 O1 MAH 7 MAH O2 O2 O 0 1 N N N 13.770 -17.816 28.628 -1.070 -0.033 -2.368 O2 MAH 8 MAH O3 O3 O 0 1 N N N 13.248 -12.141 26.754 -1.070 -0.033 2.368 O3 MAH 9 MAH O4 O4 O 0 1 N N N 11.110 -12.621 26.575 0.693 0.031 3.698 O4 MAH 10 MAH O7 O7 O 0 1 N N N 11.491 -15.707 27.579 -0.662 -1.185 0.000 O7 MAH 11 MAH H21 1H2 H 0 1 N N N 12.106 -15.511 30.208 1.598 0.954 -1.249 H21 MAH 12 MAH H22 2H2 H 0 1 N N N 13.774 -15.121 30.006 1.663 -0.824 -1.249 H22 MAH 13 MAH H41 1H4 H 0 1 N N N 11.360 -13.520 28.955 1.663 -0.824 1.249 H41 MAH 14 MAH H42 2H4 H 0 1 N N N 13.032 -13.153 29.086 1.598 0.954 1.249 H42 MAH 15 MAH H61 1H6 H 0 1 N N N 13.558 -14.816 26.103 -0.212 2.138 0.000 H61 MAH 16 MAH H62 2H6 H 0 1 N N N 14.743 -14.857 27.500 -1.438 1.203 -0.890 H62 MAH 17 MAH H63 3H6 H 0 1 N N N 14.060 -16.336 26.992 -1.438 1.203 0.890 H63 MAH 18 MAH HO1 HO1 H 0 1 N N N 13.374 -18.700 30.751 0.135 0.010 -4.488 HO1 MAH 19 MAH HO4 HO4 H 0 1 N N N 11.050 -12.072 25.801 0.135 0.010 4.488 HO4 MAH 20 MAH HO7 HO7 H 0 1 N N N 11.299 -15.327 26.729 -0.041 -1.926 0.000 HO7 MAH 21 # 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 MAH C1 C2 SING N N 1 MAH C1 O1 SING N N 2 MAH C1 O2 DOUB N N 3 MAH C2 C3 SING N N 4 MAH C2 H21 SING N N 5 MAH C2 H22 SING N N 6 MAH C3 C4 SING N N 7 MAH C3 C6 SING N N 8 MAH C3 O7 SING N N 9 MAH C4 C5 SING N N 10 MAH C4 H41 SING N N 11 MAH C4 H42 SING N N 12 MAH C5 O3 DOUB N N 13 MAH C5 O4 SING N N 14 MAH C6 H61 SING N N 15 MAH C6 H62 SING N N 16 MAH C6 H63 SING N N 17 MAH O1 HO1 SING N N 18 MAH O4 HO4 SING N N 19 MAH O7 HO7 SING N N 20 # 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 MAH SMILES ACDLabs 10.04 "O=C(O)CC(O)(C)CC(=O)O" MAH SMILES_CANONICAL CACTVS 3.341 "CC(O)(CC(O)=O)CC(O)=O" MAH SMILES CACTVS 3.341 "CC(O)(CC(O)=O)CC(O)=O" MAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)O)(CC(=O)O)O" MAH SMILES "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)O)(CC(=O)O)O" MAH InChI InChI 1.03 "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" MAH InChIKey InChI 1.03 NPOAOTPXWNWTSH-UHFFFAOYSA-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 MAH "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxy-3-methylpentanedioic acid" MAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxy-3-methyl-pentanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MAH "Create component" 2000-01-12 EBI MAH "Modify descriptor" 2011-06-04 RCSB #