data_SUH # _chem_comp.id SUH _chem_comp.name "(2S)-2-methylbutanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-28 _chem_comp.pdbx_modified_date 2014-08-15 _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 132.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SUH _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 4UU7 _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 SUH OAG OAG O 0 1 N Y N -31.979 -24.682 -3.770 -3.039 -0.855 -0.124 OAG SUH 1 SUH CAJ CAJ C 0 1 N N N -30.901 -24.326 -4.526 -1.946 -0.109 0.099 CAJ SUH 2 SUH CAK CAK C 0 1 N N N -31.064 -24.601 -6.027 -0.575 -0.698 -0.117 CAK SUH 3 SUH CAL CAL C 0 1 N N S -31.178 -26.133 -6.112 0.488 0.354 0.205 CAL SUH 4 SUH CAM CAM C 0 1 N N N -31.494 -26.578 -7.565 1.857 -0.270 0.108 CAM SUH 5 SUH OAN OAN O 0 1 N Y N -31.286 -25.736 -8.460 1.970 -1.436 -0.189 OAN SUH 6 SUH OAO OAO O 0 1 N Y N -31.936 -27.736 -7.739 2.950 0.470 0.351 OAO SUH 7 SUH OAP OAP O 0 1 N Y N -29.857 -23.820 -4.111 -2.060 1.034 0.473 OAP SUH 8 SUH CAQ CAQ C 0 1 N N N -29.865 -26.792 -5.628 0.382 1.509 -0.792 CAQ SUH 9 SUH HOAG HOAG H 0 0 N N N -31.807 -24.480 -2.858 -3.896 -0.433 0.029 HOAG SUH 10 SUH HAK HAK H 0 1 N N N -31.972 -24.119 -6.417 -0.443 -1.560 0.535 HAK SUH 11 SUH HAKA HAKA H 0 0 N N N -30.189 -24.242 -6.588 -0.474 -1.010 -1.157 HAKA SUH 12 SUH HAL HAL H 0 1 N N N -31.999 -26.463 -5.458 0.332 0.730 1.216 HAL SUH 13 SUH HOAO HOAO H 0 0 N N N -32.091 -27.880 -8.665 3.806 0.026 0.276 HOAO SUH 14 SUH HAQ HAQ H 0 1 N N N -29.958 -27.886 -5.693 0.539 1.133 -1.803 HAQ SUH 15 SUH HAQA HAQA H 0 0 N N N -29.031 -26.456 -6.262 -0.608 1.960 -0.721 HAQA SUH 16 SUH HAQB HAQB H 0 0 N N N -29.672 -26.502 -4.585 1.140 2.258 -0.562 HAQB SUH 17 # 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 SUH CAJ OAG SING N N 1 SUH OAG HOAG SING N N 2 SUH CAK CAJ SING N N 3 SUH CAJ OAP DOUB N N 4 SUH CAL CAK SING N N 5 SUH CAK HAK SING N N 6 SUH CAK HAKA SING N N 7 SUH CAM CAL SING N N 8 SUH CAL CAQ SING N N 9 SUH CAL HAL SING N N 10 SUH OAN CAM DOUB N N 11 SUH OAO CAM SING N N 12 SUH OAO HOAO SING N N 13 SUH CAQ HAQ SING N N 14 SUH CAQ HAQA SING N N 15 SUH CAQ HAQB SING N N 16 # 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 SUH SMILES ACDLabs 12.01 "O=C(O)CC(C(=O)O)C" SUH InChI InChI 1.03 "InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1" SUH InChIKey InChI 1.03 WXUAQHNMJWJLTG-VKHMYHEASA-N SUH SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CC(O)=O)C(O)=O" SUH SMILES CACTVS 3.385 "C[CH](CC(O)=O)C(O)=O" SUH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CC(=O)O)C(=O)O" SUH SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(=O)O)C(=O)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 SUH "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-methylbutanedioic acid" SUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-methylbutanedioic 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 SUH "Create component" 2014-07-28 EBI SUH "Initial release" 2014-08-20 RCSB #