data_2RH # _chem_comp.id 2RH _chem_comp.name "(2R)-2-hydroxy-4-methylpentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-hydroxyisocaproate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 132.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RH _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 3O3O _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 2RH C1 C1 C 0 1 N N R -16.620 -20.758 21.043 -0.470 -0.308 -0.393 C1 2RH 1 2RH O1 O1 O 0 1 N N N -17.514 -20.092 18.968 -2.672 -0.503 0.423 O1 2RH 2 2RH C2 C2 C 0 1 N N N -17.160 -19.495 21.734 0.602 0.265 0.536 C2 2RH 3 2RH O2 O2 O 0 1 N N N -15.544 -21.127 18.984 -2.071 1.553 -0.124 O2 2RH 4 2RH C3 C3 C 0 1 N N N -16.522 -20.590 19.558 -1.819 0.240 -0.001 C3 2RH 5 2RH O3 O3 O 0 1 N N N -17.501 -21.827 21.211 -0.485 -1.732 -0.283 O3 2RH 6 2RH C4 C4 C 0 1 N N N -17.367 -19.613 23.244 1.984 -0.192 0.062 C4 2RH 7 2RH C5 C5 C 0 1 N N N -17.443 -18.228 23.843 2.276 0.411 -1.314 C5 2RH 8 2RH C6 C6 C 0 1 N N N -18.593 -20.439 23.629 3.045 0.276 1.060 C6 2RH 9 2RH H1 H1 H 0 1 N N N -15.634 -20.938 21.496 -0.248 -0.025 -1.422 H1 2RH 10 2RH H2 H2 H 0 1 N N N -16.435 -18.686 21.561 0.554 1.354 0.519 H2 2RH 11 2RH H2A H2A H 0 1 N N N -18.135 -19.261 21.283 0.431 -0.091 1.551 H2A 2RH 12 2RH HO2 HO2 H 0 1 N N N -15.673 -21.097 18.043 -2.950 1.857 0.140 HO2 2RH 13 2RH HO3 HO3 H 0 1 N N N -18.089 -21.873 20.467 -0.676 -2.056 0.607 HO3 2RH 14 2RH H4 H4 H 0 1 N N N -16.503 -20.158 23.652 2.003 -1.279 -0.006 H4 2RH 15 2RH H5 H5 H 0 1 N N N -17.592 -18.306 24.930 3.260 0.086 -1.651 H5 2RH 16 2RH H5A H5A H 0 1 N N N -16.506 -17.689 23.639 1.520 0.078 -2.024 H5A 2RH 17 2RH H5B H5B H 0 1 N N N -18.286 -17.681 23.396 2.256 1.499 -1.245 H5B 2RH 18 2RH H6 H6 H 0 1 N N N -18.678 -20.481 24.725 2.837 -0.154 2.040 H6 2RH 19 2RH H6A H6A H 0 1 N N N -19.496 -19.972 23.209 4.029 -0.049 0.722 H6A 2RH 20 2RH H6B H6B H 0 1 N N N -18.488 -21.459 23.231 3.026 1.364 1.128 H6B 2RH 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 2RH C3 C1 SING N N 1 2RH C1 O3 SING N N 2 2RH C1 C2 SING N N 3 2RH C1 H1 SING N N 4 2RH O1 C3 DOUB N N 5 2RH C2 C4 SING N N 6 2RH C2 H2 SING N N 7 2RH C2 H2A SING N N 8 2RH O2 C3 SING N N 9 2RH O2 HO2 SING N N 10 2RH O3 HO3 SING N N 11 2RH C4 C6 SING N N 12 2RH C4 C5 SING N N 13 2RH C4 H4 SING N N 14 2RH C5 H5 SING N N 15 2RH C5 H5A SING N N 16 2RH C5 H5B SING N N 17 2RH C6 H6 SING N N 18 2RH C6 H6A SING N N 19 2RH C6 H6B 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 2RH SMILES ACDLabs 12.01 "O=C(O)C(O)CC(C)C" 2RH SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@@H](O)C(O)=O" 2RH SMILES CACTVS 3.370 "CC(C)C[CH](O)C(O)=O" 2RH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@H](C(=O)O)O" 2RH SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)O)O" 2RH InChI InChI 1.03 "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1" 2RH InChIKey InChI 1.03 LVRFTAZAXQPQHI-RXMQYKEDSA-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 2RH "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-4-methylpentanoic acid" 2RH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-hydroxy-4-methyl-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 2RH "Create component" 2010-07-28 RCSB 2RH "Modify descriptor" 2011-06-04 RCSB 2RH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2RH _pdbx_chem_comp_synonyms.name "(R)-2-hydroxyisocaproate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##