data_7GA # _chem_comp.id 7GA _chem_comp.name 2,4-DIMETHYLPENTANAL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-30 _chem_comp.pdbx_modified_date 2015-09-25 _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 130.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GA _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 5AAX _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 7GA CA CA C 0 1 N N S 15.079 10.671 60.622 -0.486 -0.447 0.079 CA 7GA 1 7GA C C C 0 1 N N N 15.225 9.370 59.838 -1.803 0.282 0.140 C 7GA 2 7GA O O O 0 1 N N N 14.274 8.856 59.284 -1.839 1.480 -0.017 O 7GA 3 7GA C8 C8 C 0 1 N N N 13.665 11.287 60.366 0.639 0.554 -0.190 C8 7GA 4 7GA C9 C9 C 0 1 N N N 12.498 10.558 61.049 1.988 -0.165 -0.129 C9 7GA 5 7GA C10 C10 C 0 1 N N N 11.226 11.388 61.074 3.101 0.800 -0.541 C10 7GA 6 7GA C11 C11 C 0 1 N N N 12.904 10.187 62.473 2.241 -0.654 1.299 C11 7GA 7 7GA C6 C6 C 0 1 N N N 16.152 11.677 60.115 -0.527 -1.482 -1.046 C6 7GA 8 7GA OXT OXT O 0 1 N Y N 16.521 8.779 59.783 -2.937 -0.398 0.367 OXT 7GA 9 7GA HA HA H 0 1 N N N 15.216 10.487 61.698 -0.305 -0.950 1.029 HA 7GA 10 7GA H81C H81C H 0 0 N N N 13.676 12.325 60.729 0.506 0.993 -1.179 H81C 7GA 11 7GA H82C H82C H 0 0 N N N 13.482 11.279 59.281 0.613 1.342 0.563 H82C 7GA 12 7GA H61C H61C H 0 0 N N N 16.061 12.622 60.671 -1.392 -2.132 -0.910 H61C 7GA 13 7GA H62C H62C H 0 0 N N N 17.155 11.254 60.273 -0.603 -0.973 -2.007 H62C 7GA 14 7GA H63C H63C H 0 0 N N N 15.999 11.866 59.042 0.384 -2.080 -1.023 H63C 7GA 15 7GA HXT HXT H 0 1 N N N 16.483 7.979 59.272 -3.758 0.113 0.397 HXT 7GA 16 7GA H9 H9 H 0 1 N N N 12.298 9.630 60.493 1.976 -1.018 -0.808 H9 7GA 17 7GA H101 H101 H 0 0 N N N 10.427 10.820 61.572 4.069 0.315 -0.415 H101 7GA 18 7GA H102 H102 H 0 0 N N N 11.409 12.323 61.624 2.969 1.081 -1.586 H102 7GA 19 7GA H103 H103 H 0 0 N N N 10.921 11.623 60.043 3.058 1.692 0.083 H103 7GA 20 7GA H111 H111 H 0 0 N N N 12.072 9.664 62.968 1.448 -1.342 1.593 H111 7GA 21 7GA H112 H112 H 0 0 N N N 13.785 9.528 62.443 3.201 -1.167 1.343 H112 7GA 22 7GA H113 H113 H 0 0 N N N 13.148 11.101 63.034 2.252 0.199 1.978 H113 7GA 23 # 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 7GA CA C SING N N 1 7GA CA C8 SING N N 2 7GA CA C6 SING N N 3 7GA C O DOUB N N 4 7GA C OXT SING N N 5 7GA C8 C9 SING N N 6 7GA C9 C10 SING N N 7 7GA C9 C11 SING N N 8 7GA CA HA SING N N 9 7GA C8 H81C SING N N 10 7GA C8 H82C SING N N 11 7GA C6 H61C SING N N 12 7GA C6 H62C SING N N 13 7GA C6 H63C SING N N 14 7GA OXT HXT SING N N 15 7GA C9 H9 SING N N 16 7GA C10 H101 SING N N 17 7GA C10 H102 SING N N 18 7GA C10 H103 SING N N 19 7GA C11 H111 SING N N 20 7GA C11 H112 SING N N 21 7GA C11 H113 SING N N 22 # 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 7GA InChI InChI 1.03 "InChI=1S/C7H14O2/c1-5(2)4-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/t6-/m0/s1" 7GA InChIKey InChI 1.03 XMKDPSQQDXTCCK-LURJTMIESA-N 7GA SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](C)C(O)=O" 7GA SMILES CACTVS 3.385 "CC(C)C[CH](C)C(O)=O" 7GA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CC(C)C)C(=O)O" 7GA SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C)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 7GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2,4-dimethylpentanoic 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 7GA "Create component" 2015-07-30 EBI 7GA "Initial release" 2015-09-30 RCSB #