data_TBG # _chem_comp.id TBG _chem_comp.name 3-methyl-L-valine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 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 1999-07-08 _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 HV5 _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code V _chem_comp.three_letter_code TBG _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 2WPO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 TBG N N N 0 1 N N N Y Y N 104.520 11.795 69.954 -0.112 1.874 0.553 N TBG 1 TBG CA CA C 0 1 N N S Y N N 104.342 13.242 69.852 0.045 0.419 0.684 CA TBG 2 TBG CB CB C 0 1 N N N N N N 105.698 13.968 69.662 -1.078 -0.285 -0.080 CB TBG 3 TBG CG1 CG1 C 0 1 N N N N N N 106.431 13.390 68.467 -1.012 0.104 -1.559 CG1 TBG 4 TBG CG2 CG2 C 0 1 N N N N N N 105.474 15.467 69.481 -0.915 -1.801 0.055 CG2 TBG 5 TBG CG3 CG3 C 0 1 N N N N N N 106.547 13.772 70.878 -2.431 0.135 0.498 CG3 TBG 6 TBG C C C 0 1 N N N Y N Y 103.350 13.572 68.728 1.377 0.005 0.114 C TBG 7 TBG O O O 0 1 N N N Y N Y 103.469 13.076 67.600 1.955 0.730 -0.659 O TBG 8 TBG OXT OXT O 0 1 N Y N Y N Y 102.357 14.390 69.064 1.921 -1.171 0.466 OXT TBG 9 TBG H HN1 H 0 1 N N N Y Y N 103.629 11.357 70.076 -0.072 2.157 -0.414 H TBG 10 TBG H2 HN2 H 0 1 N Y N Y Y N 104.949 11.452 69.118 -0.969 2.185 0.986 H2 TBG 11 TBG HA HA H 0 1 N N N Y N N 103.920 13.612 70.798 -0.003 0.141 1.737 HA TBG 12 TBG HG11 H11 H 0 0 N N N N N N 107.392 13.910 68.339 -0.048 -0.196 -1.970 HG11 TBG 13 TBG HG12 H12 H 0 0 N N N N N N 106.614 12.318 68.633 -1.812 -0.398 -2.103 HG12 TBG 14 TBG HG13 H13 H 0 0 N N N N N N 105.819 13.522 67.563 -1.128 1.184 -1.655 HG13 TBG 15 TBG HG21 H21 H 0 0 N N N N N N 106.443 15.970 69.347 -0.962 -2.078 1.108 HG21 TBG 16 TBG HG22 H22 H 0 0 N N N N N N 104.846 15.639 68.594 -1.714 -2.303 -0.489 HG22 TBG 17 TBG HG23 H23 H 0 0 N N N N N N 104.971 15.872 70.371 0.049 -2.101 -0.357 HG23 TBG 18 TBG HG31 H31 H 0 0 N N N N N N 107.509 14.288 70.741 -2.547 1.215 0.401 HG31 TBG 19 TBG HG32 H32 H 0 0 N N N N N N 106.030 14.186 71.756 -3.231 -0.367 -0.047 HG32 TBG 20 TBG HG33 H33 H 0 0 N N N N N N 106.726 12.697 71.031 -2.478 -0.142 1.551 HG33 TBG 21 TBG HXT HXT H 0 1 N Y N Y N Y 101.784 14.517 68.317 2.777 -1.393 0.074 HXT TBG 22 # 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 TBG N CA SING N N 1 TBG N H SING N N 2 TBG N H2 SING N N 3 TBG CA CB SING N N 4 TBG CA C SING N N 5 TBG CA HA SING N N 6 TBG CB CG1 SING N N 7 TBG CB CG2 SING N N 8 TBG CB CG3 SING N N 9 TBG CG1 HG11 SING N N 10 TBG CG1 HG12 SING N N 11 TBG CG1 HG13 SING N N 12 TBG CG2 HG21 SING N N 13 TBG CG2 HG22 SING N N 14 TBG CG2 HG23 SING N N 15 TBG CG3 HG31 SING N N 16 TBG CG3 HG32 SING N N 17 TBG CG3 HG33 SING N N 18 TBG C O DOUB N N 19 TBG C OXT SING N N 20 TBG OXT HXT SING N N 21 # 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 TBG SMILES ACDLabs 12.01 "O=C(O)C(N)C(C)(C)C" TBG SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)[C@H](N)C(O)=O" TBG SMILES CACTVS 3.370 "CC(C)(C)[CH](N)C(O)=O" TBG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)[C@@H](C(=O)O)N" TBG SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C(C(=O)O)N" TBG InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1" TBG InChIKey InChI 1.03 NPDBDJFLKKQMCM-SCSAIBSYSA-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 TBG "SYSTEMATIC NAME" ACDLabs 12.01 3-methyl-L-valine TBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3,3-dimethyl-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 TBG "Create component" 1999-07-08 PDBJ TBG "Modify parent residue" 2010-11-15 RCSB TBG "Modify descriptor" 2011-06-04 RCSB TBG "Modify backbone" 2023-11-03 PDBE #