data_SU8 # _chem_comp.id SU8 _chem_comp.name "(2R)-2-butylbutanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R)-2-butylsuccinic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 174.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SU8 _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 4UUB _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 SU8 CAJ CAJ C 0 1 N N N -31.254 -24.605 -4.801 0.257 -1.130 -0.220 CAJ SU8 1 SU8 CAK CAK C 0 1 N N R -31.016 -25.887 -5.539 0.184 0.326 0.161 CAK SU8 2 SU8 CAL CAL C 0 1 N N N -32.020 -25.808 -6.699 1.393 1.065 -0.418 CAL SU8 3 SU8 OAM OAM O 0 1 N N N -31.223 -23.519 -5.360 1.183 -1.536 -0.882 OAM SU8 4 SU8 CAN CAN C 0 1 N N N -31.571 -26.798 -7.751 2.654 0.547 0.224 CAN SU8 5 SU8 OAO OAO O 0 1 N N N -31.909 -27.987 -7.606 3.845 1.054 -0.131 OAO SU8 6 SU8 OAP OAP O 0 1 N N N -30.889 -26.332 -8.680 2.592 -0.324 1.059 OAP SU8 7 SU8 CAQ CAQ C 0 1 N N N -29.508 -26.136 -5.846 -1.102 0.936 -0.398 CAQ SU8 8 SU8 CAR CAR C 0 1 N N N -28.557 -25.002 -5.396 -2.311 0.281 0.274 CAR SU8 9 SU8 CAS CAS C 0 1 N N N -28.454 -24.010 -6.572 -3.598 0.891 -0.285 CAS SU8 10 SU8 CAT CAT C 0 1 N N N -27.287 -24.448 -7.489 -4.806 0.237 0.387 CAT SU8 11 SU8 OXT OXT O 0 1 N Y N -31.526 -24.815 -3.537 -0.704 -1.977 0.180 OXT SU8 12 SU8 HAK HAK H 0 1 N N N -31.345 -26.708 -4.886 0.188 0.418 1.247 HAK SU8 13 SU8 HAL HAL H 0 1 N N N -33.028 -26.068 -6.343 1.439 0.900 -1.494 HAL SU8 14 SU8 HALA HALA H 0 0 N N N -32.031 -24.791 -7.119 1.295 2.132 -0.219 HALA SU8 15 SU8 HOAO HOAO H 0 0 N N N -31.564 -28.505 -8.324 4.625 0.689 0.308 HOAO SU8 16 SU8 HAQ HAQ H 0 1 N N N -29.203 -27.061 -5.335 -1.113 2.008 -0.199 HAQ SU8 17 SU8 HAQA HAQA H 0 0 N N N -29.397 -26.264 -6.933 -1.148 0.766 -1.474 HAQA SU8 18 SU8 HAR HAR H 0 1 N N N -28.965 -24.496 -4.509 -2.301 -0.790 0.075 HAR SU8 19 SU8 HARA HARA H 0 0 N N N -27.564 -25.413 -5.159 -2.265 0.452 1.349 HARA SU8 20 SU8 HAS HAS H 0 1 N N N -29.394 -24.013 -7.143 -3.608 1.963 -0.086 HAS SU8 21 SU8 HASA HASA H 0 0 N N N -28.262 -22.998 -6.187 -3.644 0.721 -1.360 HASA SU8 22 SU8 HAT HAT H 0 1 N N N -27.201 -23.749 -8.334 -4.796 -0.835 0.188 HAT SU8 23 SU8 HATA HATA H 0 0 N N N -26.349 -24.446 -6.915 -4.761 0.407 1.463 HATA SU8 24 SU8 HATB HATB H 0 0 N N N -27.481 -25.461 -7.870 -5.723 0.671 -0.011 HATB SU8 25 SU8 HOXT HOXT H 0 0 N N N -31.699 -23.985 -3.108 -0.615 -2.902 -0.089 HOXT SU8 26 # # 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 SU8 CAK CAJ SING N N 1 SU8 OAM CAJ DOUB N N 2 SU8 CAJ OXT SING N N 3 SU8 CAL CAK SING N N 4 SU8 CAQ CAK SING N N 5 SU8 CAK HAK SING N N 6 SU8 CAN CAL SING N N 7 SU8 CAL HAL SING N N 8 SU8 CAL HALA SING N N 9 SU8 OAP CAN DOUB N N 10 SU8 CAN OAO SING N N 11 SU8 OAO HOAO SING N N 12 SU8 CAQ CAR SING N N 13 SU8 CAQ HAQ SING N N 14 SU8 CAQ HAQA SING N N 15 SU8 CAS CAR SING N N 16 SU8 CAR HAR SING N N 17 SU8 CAR HARA SING N N 18 SU8 CAT CAS SING N N 19 SU8 CAS HAS SING N N 20 SU8 CAS HASA SING N N 21 SU8 CAT HAT SING N N 22 SU8 CAT HATA SING N N 23 SU8 CAT HATB SING N N 24 SU8 OXT HOXT SING N N 25 # # 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 SU8 SMILES ACDLabs 12.01 "O=C(O)C(CC(=O)O)CCCC" SU8 InChI InChI 1.03 "InChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1" SU8 InChIKey InChI 1.03 WOPLHDNLGYOSPG-ZCFIWIBFSA-N SU8 SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H](CC(O)=O)C(O)=O" SU8 SMILES CACTVS 3.385 "CCCC[CH](CC(O)=O)C(O)=O" SU8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H](CC(=O)O)C(=O)O" SU8 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(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 SU8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-butylbutanedioic acid" SU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-butylbutanedioic 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 SU8 "Create component" 2014-07-25 EBI SU8 "Initial release" 2014-08-20 RCSB SU8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SU8 _pdbx_chem_comp_synonyms.name "(2R)-2-butylsuccinic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##