data_O7G # _chem_comp.id O7G _chem_comp.name N,N-dimethyl-L-valine _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-17 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7G _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 6PBS _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 O7G N N1 N 0 1 N N N Y Y N 40.292 -27.867 -9.013 -0.731 -1.230 0.333 N SC0 1 O7G CA C1 C 0 1 N N S Y N N 40.370 -28.318 -7.624 0.144 -0.060 0.483 CA SC0 2 O7G C C2 C 0 1 N N N Y N Y 41.832 -28.370 -7.149 -0.550 1.160 -0.063 C SC0 3 O7G O O1 O 0 1 N N N Y N Y 42.083 -27.772 -6.151 -1.382 1.044 -0.932 O SC0 4 O7G CB C3 C 0 1 N N N N N N 39.771 -29.701 -7.334 1.445 -0.294 -0.288 CB SC0 5 O7G CAA C4 C 0 1 N N N N N N 41.406 -26.976 -9.414 -1.997 -1.037 1.053 CAA SC0 6 O7G CAB C5 C 0 1 N N N N N N 39.029 -27.124 -9.256 -0.973 -1.529 -1.085 CAB SC0 7 O7G CAF C6 C 0 1 N N N N N N 39.064 -29.656 -5.961 2.413 0.859 -0.017 CAF SC0 8 O7G CAG C7 C 0 1 N N N N N N 38.885 -30.332 -8.465 2.079 -1.610 0.168 CAG SC0 9 O7G HA H2 H 0 1 N N N Y N N 39.842 -27.589 -6.991 0.370 0.091 1.538 HA SC0 10 O7G HB1 H3 H 0 1 N N N N N N 40.626 -30.382 -7.211 1.231 -0.345 -1.355 HB1 SC0 11 O7G HAA1 H4 H 0 0 N N N N N N 42.365 -27.490 -9.250 -2.554 -1.974 1.067 HAA1 SC0 12 O7G HAA2 H5 H 0 0 N N N N N N 41.305 -26.720 -10.479 -1.788 -0.723 2.076 HAA2 SC0 13 O7G HAA3 H6 H 0 0 N N N N N N 41.375 -26.056 -8.811 -2.587 -0.270 0.551 HAA3 SC0 14 O7G HAB3 H7 H 0 0 N N N N N N 38.173 -27.752 -8.970 -1.631 -0.771 -1.509 HAB3 SC0 15 O7G HAB1 H8 H 0 0 N N N N N N 39.024 -26.203 -8.655 -0.025 -1.528 -1.623 HAB1 SC0 16 O7G HAB2 H9 H 0 0 N N N N N N 38.955 -26.866 -10.323 -1.441 -2.509 -1.176 HAB2 SC0 17 O7G HAF3 H10 H 0 0 N N N N N N 38.629 -30.642 -5.739 2.628 0.910 1.051 HAF3 SC0 18 O7G HAF1 H11 H 0 0 N N N N N N 39.794 -29.394 -5.181 3.340 0.692 -0.566 HAF1 SC0 19 O7G HAF2 H12 H 0 0 N N N N N N 38.265 -28.900 -5.985 1.962 1.796 -0.342 HAF2 SC0 20 O7G HAG2 H13 H 0 0 N N N N N N 38.518 -31.316 -8.138 1.429 -2.441 -0.106 HAG2 SC0 21 O7G HAG3 H14 H 0 0 N N N N N N 38.030 -29.672 -8.672 3.049 -1.733 -0.314 HAG3 SC0 22 O7G HAG1 H15 H 0 0 N N N N N N 39.486 -30.451 -9.378 2.210 -1.594 1.250 HAG1 SC0 23 O7G OXT OXT O 0 1 N Y N Y N Y 42.843 -29.371 -7.596 -0.245 2.377 0.415 OXT SC0 24 O7G HXT HXT H 0 1 N Y N Y N Y 43.571 -29.380 -6.986 -0.717 3.129 0.034 HXT SC0 25 # 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 O7G N CAB SING N N 1 O7G N CAA SING N N 2 O7G N CA SING N N 3 O7G CA C SING N N 4 O7G CA CB SING N N 5 O7G C O DOUB N N 6 O7G CB CAG SING N N 7 O7G CB CAF SING N N 8 O7G CA HA SING N N 9 O7G CB HB1 SING N N 10 O7G CAA HAA1 SING N N 11 O7G CAA HAA2 SING N N 12 O7G CAA HAA3 SING N N 13 O7G CAB HAB3 SING N N 14 O7G CAB HAB1 SING N N 15 O7G CAB HAB2 SING N N 16 O7G CAF HAF3 SING N N 17 O7G CAF HAF1 SING N N 18 O7G CAF HAF2 SING N N 19 O7G CAG HAG2 SING N N 20 O7G CAG HAG3 SING N N 21 O7G CAG HAG1 SING N N 22 O7G C OXT SING N N 23 O7G OXT HXT SING N N 24 # 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 O7G SMILES ACDLabs 12.01 "N(C)(C)C(C(=O)O)C(C)C" O7G InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m0/s1" O7G InChIKey InChI 1.03 APGLTERDKORUHK-LURJTMIESA-N O7G SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](N(C)C)C(O)=O" O7G SMILES CACTVS 3.385 "CC(C)[CH](N(C)C)C(O)=O" O7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](C(=O)O)N(C)C" O7G SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)O)N(C)C" # 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 O7G "SYSTEMATIC NAME" ACDLabs 12.01 N,N-dimethyl-L-valine O7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(dimethylamino)-3-methyl-butanoic 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 O7G "Create component" 2019-06-17 RCSB O7G "Initial release" 2020-05-13 RCSB O7G "Modify backbone" 2023-11-03 PDBE #