data_1QQ # _chem_comp.id 1QQ _chem_comp.name "(3S)-3-methyl-2-oxopentanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-25 _chem_comp.pdbx_modified_date 2011-07-13 _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 130.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QQ _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 1JD2 _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 1QQ C42 C42 C 0 1 N N N 57.953 -135.830 31.420 1.702 0.245 0.182 C42 1QQ 1 1QQ C44 C44 C 0 1 N N N 56.890 -136.641 30.795 0.409 -0.443 -0.093 C44 1QQ 2 1QQ C46 C46 C 0 1 N N S 57.068 -137.430 29.569 -0.887 0.320 0.009 C46 1QQ 3 1QQ C48 C48 C 0 1 N N N 56.558 -138.866 29.822 -1.221 0.940 -1.349 C48 1QQ 4 1QQ C47 C47 C 0 1 N N N 56.240 -136.704 28.480 -2.009 -0.633 0.425 C47 1QQ 5 1QQ C49 C49 C 0 1 N N N 56.352 -137.467 27.168 -3.297 0.163 0.649 C49 1QQ 6 1QQ O45 O45 O 0 1 N N N 55.796 -136.673 31.331 0.399 -1.612 -0.397 O45 1QQ 7 1QQ O43 O43 O 0 1 N N N 59.096 -135.794 30.903 1.712 1.418 0.488 O43 1QQ 8 1QQ H46 H46 H 0 1 N N N 58.119 -137.511 29.254 -0.786 1.110 0.754 H46 1QQ 9 1QQ H481 H481 H 0 0 N N N 56.686 -139.467 28.910 -1.322 0.151 -2.094 H481 1QQ 10 1QQ H482 H482 H 0 0 N N N 57.132 -139.319 30.644 -2.158 1.492 -1.276 H482 1QQ 11 1QQ H483 H483 H 0 0 N N N 55.492 -138.834 30.093 -0.422 1.619 -1.645 H483 1QQ 12 1QQ H471 H471 H 0 0 N N N 55.185 -136.659 28.790 -2.170 -1.370 -0.362 H471 1QQ 13 1QQ H472 H472 H 0 0 N N N 56.626 -135.683 28.345 -1.730 -1.141 1.348 H472 1QQ 14 1QQ H491 H491 H 0 0 N N N 55.765 -136.953 26.393 -3.136 0.900 1.436 H491 1QQ 15 1QQ H492 H492 H 0 0 N N N 57.407 -137.512 26.859 -3.575 0.671 -0.274 H492 1QQ 16 1QQ H493 H493 H 0 0 N N N 55.966 -138.488 27.304 -4.096 -0.516 0.945 H493 1QQ 17 1QQ OXT OXT O 0 1 N Y N 57.870 -135.028 32.601 2.859 -0.438 0.097 OXT 1QQ 18 1QQ HXT HXT H 0 1 N Y N 58.711 -134.618 32.766 3.672 0.050 0.284 HXT 1QQ 19 # 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 1QQ C42 C44 SING N N 1 1QQ C42 O43 DOUB N N 2 1QQ C44 C46 SING N N 3 1QQ C44 O45 DOUB N N 4 1QQ C46 C48 SING N N 5 1QQ C46 C47 SING N N 6 1QQ C46 H46 SING N N 7 1QQ C48 H481 SING N N 8 1QQ C48 H482 SING N N 9 1QQ C48 H483 SING N N 10 1QQ C47 C49 SING N N 11 1QQ C47 H471 SING N N 12 1QQ C47 H472 SING N N 13 1QQ C49 H491 SING N N 14 1QQ C49 H492 SING N N 15 1QQ C49 H493 SING N N 16 1QQ C42 OXT SING N N 17 1QQ OXT HXT SING N N 18 # 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 1QQ SMILES ACDLabs 12.01 "O=C(C(=O)O)C(C)CC" 1QQ SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)C(=O)C(O)=O" 1QQ SMILES CACTVS 3.370 "CC[CH](C)C(=O)C(O)=O" 1QQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)C(=O)C(=O)O" 1QQ SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C(=O)C(=O)O" 1QQ InChI InChI 1.03 "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1" 1QQ InChIKey InChI 1.03 JVQYSWDUAOAHFM-BYPYZUCNSA-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 1QQ "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-methyl-2-oxopentanoic acid" 1QQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-3-methyl-2-oxo-pentanoic 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 1QQ "Create component" 2011-03-25 RCSB 1QQ "Modify descriptor" 2011-06-04 RCSB #