data_5GM
# 
_chem_comp.id                                    5GM 
_chem_comp.name                                  "(4S)-2,4-dimethyl-L-norleucine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ILE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-24 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        159.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5GM 
_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        UNDEFINED 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
5GM N   N   N 0 1 N N N Y Y N 66.114 18.136 60.907 -0.820 1.562  0.414  N   5GM 1  
5GM CA  CA  C 0 1 N N S Y N N 66.168 17.559 59.582 -0.862 0.234  -0.213 CA  5GM 2  
5GM CB  CB  C 0 1 N N N N N N 66.853 16.238 59.669 0.292  -0.618 0.320  CB  5GM 3  
5GM CC  CC  C 0 1 N N S N N N 66.976 15.526 58.359 1.623  0.003  -0.106 CC  5GM 4  
5GM CD2 CD2 C 0 1 N N N N N N 68.154 14.614 58.523 1.804  1.352  0.594  CD2 5GM 5  
5GM CD  CD  C 0 1 N N N N N N 65.741 14.729 58.015 2.770  -0.932 0.283  CD  5GM 6  
5GM CE  CE  C 0 1 N N N N N N 65.895 13.939 56.926 4.089  -0.372 -0.252 CE  5GM 7  
5GM CB2 CB2 C 0 1 N N N N N N 67.065 18.448 58.771 -0.729 0.382  -1.730 CB2 5GM 8  
5GM C   C   C 0 1 N N N Y N Y 64.854 17.457 59.043 -2.173 -0.434 0.114  C   5GM 9  
5GM O   O   O 0 1 N N N Y N Y 64.553 17.877 57.958 -2.215 -1.629 0.284  O   5GM 10 
5GM H   HAX H 0 1 N N N Y Y N 67.040 18.205 61.279 -1.532 2.165  0.031  HAX 5GM 11 
5GM HBA HBA H 0 1 N N N N N N 67.864 16.399 60.071 0.241  -0.659 1.408  HBA 5GM 12 
5GM HE6 HE6 H 0 1 N N N N N N 66.282 15.598 60.358 0.215  -1.627 -0.086 HE6 5GM 13 
5GM HBD HBD H 0 1 N N N N N N 67.179 16.253 57.559 1.627  0.151  -1.186 HBD 5GM 14 
5GM HE8 HE8 H 0 1 N N N N N N 68.313 14.049 57.593 1.079  2.065  0.202  HE8 5GM 15 
5GM HE9 HE9 H 0 1 N N N N N N 69.051 15.210 58.747 1.650  1.228  1.666  HE9 5GM 16 
5GM HBE HBE H 0 1 N N N N N N 67.963 13.914 59.350 2.813  1.723  0.412  HBE 5GM 17 
5GM HE7 HE7 H 0 1 N N N N N N 65.487 14.092 58.875 2.822  -1.009 1.369  HE7 5GM 18 
5GM HBB HBB H 0 1 N N N N N N 64.916 15.431 57.823 2.595  -1.919 -0.143 HBB 5GM 19 
5GM HBC HBC H 0 1 N N N N N N 64.961 13.391 56.735 4.037  -0.294 -1.338 HBC 5GM 20 
5GM HBF HBF H 0 1 N N N N N N 67.143 18.055 57.747 0.219  0.865  -1.967 HBF 5GM 21 
5GM HFA HFA H 0 1 N N N N N N 66.645 19.464 58.742 -0.761 -0.604 -2.195 HFA 5GM 22 
5GM HFB HFB H 0 1 N N N N N N 68.064 18.477 59.230 -1.551 0.989  -2.109 HFB 5GM 23 
5GM H2  H2  H 0 1 N Y N Y Y N 65.707 19.048 60.857 -0.905 1.492  1.416  H2  5GM 24 
5GM H1  H1  H 0 1 N Y N N N N 66.139 14.562 56.053 4.265  0.616  0.175  H1  5GM 25 
5GM OXT OXT O 0 1 N Y N Y N Y 63.857 16.906 59.794 -3.292 0.299  0.216  OXT 5GM 26 
5GM HXT HXT H 0 1 N Y N Y N Y 63.039 16.945 59.312 -4.109 -0.174 0.428  HXT 5GM 27 
5GM H3  H3  H 0 1 N Y N N N N 66.710 13.223 57.105 4.906  -1.038 0.026  H3  5GM 28 
# 
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 
5GM N   CA  SING N N 1  
5GM CA  C   SING N N 2  
5GM CA  CB  SING N N 3  
5GM CA  CB2 SING N N 4  
5GM CB  CC  SING N N 5  
5GM CC  CD2 SING N N 6  
5GM CC  CD  SING N N 7  
5GM CD  CE  SING N N 8  
5GM C   O   DOUB N N 9  
5GM N   H   SING N N 10 
5GM CB  HBA SING N N 11 
5GM CB  HE6 SING N N 12 
5GM CC  HBD SING N N 13 
5GM CD2 HE8 SING N N 14 
5GM CD2 HE9 SING N N 15 
5GM CD2 HBE SING N N 16 
5GM CD  HE7 SING N N 17 
5GM CD  HBB SING N N 18 
5GM CE  HBC SING N N 19 
5GM CB2 HBF SING N N 20 
5GM CB2 HFA SING N N 21 
5GM CB2 HFB SING N N 22 
5GM N   H2  SING N N 23 
5GM CE  H1  SING N N 24 
5GM C   OXT SING N N 25 
5GM OXT HXT SING N N 26 
5GM CE  H3  SING N N 27 
# 
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 
5GM SMILES           ACDLabs              12.01 "NC(C(=O)O)(CC(C)CC)C"                                                                
5GM InChI            InChI                1.03  "InChI=1S/C8H17NO2/c1-4-6(2)5-8(3,9)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-,8-/m0/s1" 
5GM InChIKey         InChI                1.03  YWAJMILGBXVJTJ-XPUUQOCRSA-N                                                           
5GM SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)C[C@](C)(N)C(O)=O"                                                         
5GM SMILES           CACTVS               3.385 "CC[CH](C)C[C](C)(N)C(O)=O"                                                           
5GM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)C[C@@](C)(C(=O)O)N"                                                        
5GM SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)CC(C)(C(=O)O)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 
5GM "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-2,4-dimethyl-L-norleucine"              
5GM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-2-azanyl-2,4-dimethyl-hexanoic 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 
5GM "Create component"   2015-09-24 RCSB 
5GM "Initial release"    2016-07-20 RCSB 
5GM "Other modification" 2016-07-20 RCSB 
5GM "Modify backbone"    2023-11-03 PDBE 
5GM "Modify PCM"         2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 5GM LEU Norleucine  "Named protein modification" "Amino-acid side chain"              "Any position" ? ? ? ? 
2 5GM LEU Methylation "Named protein modification" "Amino-acid side chain and backbone" "Any position" ? ? ? ? 
# 
