data_CDE
# 
_chem_comp.id                                    CDE 
_chem_comp.name                                  1,2-DIMETHYL-PROPYLAMINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H13 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        87.163 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     CDE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1B0R 
_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 
CDE N    N    N 0 1 N N N Y Y N 32.921 7.204 74.689 -1.210 -0.810 -0.720 N    CDE 1  
CDE CA   CA   C 0 1 N N R N N N 34.310 7.560 74.544 -0.405 0.416  -0.664 CA   CDE 2  
CDE CB   CB   C 0 1 N N N N N N 34.734 7.503 73.084 0.376  0.453  0.650  CB   CDE 3  
CDE CG1  CG1  C 0 1 N N N N N N 35.550 8.718 72.700 -0.601 0.430  1.826  CG1  CDE 4  
CDE CG2  CG2  C 0 1 N N N N N N 35.543 6.280 72.875 1.297  -0.765 0.730  CG2  CDE 5  
CDE C    C    C 0 1 N N N N N N 34.440 8.969 75.075 0.573  0.438  -1.840 C    CDE 6  
CDE H    1HN  H 0 1 N N N Y Y N 32.636 7.242 75.667 -1.763 -0.833 0.123  H    CDE 7  
CDE H2   2HN  H 0 1 N Y N Y Y N 32.719 6.294 74.272 -0.565 -1.584 -0.665 H2   CDE 8  
CDE HA   HA   H 0 1 N N N N N N 34.966 6.850 75.100 -1.061 1.284  -0.721 HA   CDE 9  
CDE HB   HB   H 0 1 N N N N N N 33.820 7.486 72.444 0.974  1.363  0.692  HB   CDE 10 
CDE HG11 1HG1 H 0 0 N N N N N N 35.860 8.676 71.630 -0.045 0.457  2.763  HG11 CDE 11 
CDE HG12 2HG1 H 0 0 N N N N N N 35.008 9.664 72.932 -1.258 1.299  1.769  HG12 CDE 12 
CDE HG13 3HG1 H 0 0 N N N N N N 36.426 8.852 73.375 -1.199 -0.479 1.784  HG13 CDE 13 
CDE HG21 1HG2 H 0 0 N N N N N N 35.853 6.238 71.805 0.699  -1.676 0.688  HG21 CDE 14 
CDE HG22 2HG2 H 0 0 N N N N N N 36.409 6.215 73.574 1.994  -0.750 -0.107 HG22 CDE 15 
CDE HG23 3HG2 H 0 0 N N N N N N 35.012 5.355 73.202 1.854  -0.739 1.667  HG23 CDE 16 
CDE HC1  1H   H 0 1 N N N N N N 35.514 9.244 74.962 0.016  0.412  -2.776 HC1  CDE 17 
CDE HC2  2H   H 0 1 N N N N N N 33.743 9.692 74.590 1.171  1.349  -1.798 HC2  CDE 18 
CDE HC3  3H   H 0 1 N N N N N N 34.057 9.088 76.115 1.229  -0.429 -1.783 HC3  CDE 19 
# 
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 
CDE N   CA   SING N N 1  
CDE N   H    SING N N 2  
CDE N   H2   SING N N 3  
CDE CA  CB   SING N N 4  
CDE CA  C    SING N N 5  
CDE CA  HA   SING N N 6  
CDE CB  CG1  SING N N 7  
CDE CB  CG2  SING N N 8  
CDE CB  HB   SING N N 9  
CDE CG1 HG11 SING N N 10 
CDE CG1 HG12 SING N N 11 
CDE CG1 HG13 SING N N 12 
CDE CG2 HG21 SING N N 13 
CDE CG2 HG22 SING N N 14 
CDE CG2 HG23 SING N N 15 
CDE C   HC1  SING N N 16 
CDE C   HC2  SING N N 17 
CDE C   HC3  SING N N 18 
# 
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 
CDE SMILES           ACDLabs              10.04 "NC(C)C(C)C"                                             
CDE SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@@H](C)N"                                        
CDE SMILES           CACTVS               3.341 "CC(C)[CH](C)N"                                          
CDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C)N"                                        
CDE SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C)N"                                             
CDE InChI            InChI                1.03  "InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m1/s1" 
CDE InChIKey         InChI                1.03  JOZZAIIGWFLONA-RXMQYKEDSA-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 
CDE "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-methylbutan-2-amine" 
CDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-methylbutan-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CDE "Create component"  1999-07-08 RCSB 
CDE "Modify descriptor" 2011-06-04 RCSB 
CDE "Modify backbone"   2023-11-03 PDBE 
CDE "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CDE 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_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      ? 
# 
