data_B3L
# 
_chem_comp.id                                    B3L 
_chem_comp.name                                  "(3S)-3-amino-5-methylhexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-beta-3-homoleucine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-05 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       X 
_chem_comp.three_letter_code                     B3L 
_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        3C3F 
_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.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 
B3L O    O    O 0 1 N N N 13.557 -5.521 27.933 2.383  -1.147 -0.022 O    B3L 1  
B3L C    C    C 0 1 N N N 14.050 -5.689 26.840 2.448  0.049  -0.176 C    B3L 2  
B3L CA   CA   C 0 1 N N N 13.272 -5.365 25.602 1.193  0.882  -0.147 CA   B3L 3  
B3L CB   CB   C 0 1 N N S 12.749 -3.939 25.567 -0.016 -0.025 0.093  CB   B3L 4  
B3L N    N    N 0 1 N N N 13.757 -3.104 24.938 0.082  -0.628 1.429  N    B3L 5  
B3L CG   CG   C 0 1 N N N 11.449 -3.951 24.776 -1.300 0.801  -0.001 CG   B3L 6  
B3L CD   CD   C 0 1 N N N 10.885 -2.571 24.519 -2.512 -0.127 0.102  CD   B3L 7  
B3L CE2  CE2  C 0 1 N N N 9.718  -2.680 23.554 -3.792 0.709  0.151  CE2  B3L 8  
B3L CE1  CE1  C 0 1 N N N 10.453 -1.883 25.813 -2.552 -1.051 -1.117 CE1  B3L 9  
B3L HA   HA   H 0 1 N N N 13.934 -5.508 24.735 1.262  1.615  0.657  HA   B3L 10 
B3L HAA  HAA  H 0 1 N N N 12.397 -6.032 25.585 1.076  1.398  -1.100 HAA  B3L 11 
B3L HB   HB   H 0 1 N N N 12.550 -3.538 26.572 -0.034 -0.812 -0.660 HB   B3L 12 
B3L HN   HN   H 0 1 N N N 13.840 -2.244 25.442 0.066  0.080  2.147  HN   B3L 13 
B3L HG   HG   H 0 1 N N N 11.644 -4.428 23.804 -1.327 1.525  0.813  HG   B3L 14 
B3L HGA  HGA  H 0 1 N N N 10.708 -4.499 25.377 -1.325 1.326  -0.956 HGA  B3L 15 
B3L HD   HD   H 0 1 N N N 11.676 -1.949 24.075 -2.435 -0.726 1.010  HD   B3L 16 
B3L H3E2 H3E2 H 0 0 N N N 9.717  -1.810 22.880 -4.657 0.047  0.201  H3E2 B3L 17 
B3L H2E2 H2E2 H 0 0 N N N 9.816  -3.602 22.963 -3.774 1.350  1.032  H2E2 B3L 18 
B3L H1E2 H1E2 H 0 0 N N N 8.775  -2.706 24.120 -3.858 1.326  -0.746 H1E2 B3L 19 
B3L H3E1 H3E1 H 0 0 N N N 11.211 -1.141 26.104 -3.415 -1.712 -1.043 H3E1 B3L 20 
B3L H2E1 H2E1 H 0 0 N N N 9.488  -1.380 25.656 -2.629 -0.452 -2.024 H2E1 B3L 21 
B3L H1E1 H1E1 H 0 0 N N N 10.349 -2.633 26.611 -1.640 -1.647 -1.151 H1E1 B3L 22 
B3L OXT  OXT  O 0 1 N Y N 15.382 -6.199 26.731 3.639  0.637  -0.369 OXT  B3L 23 
B3L HNA  HNA  H 0 1 N Y N 13.490 -2.912 23.994 -0.650 -1.307 1.574  HNA  B3L 24 
B3L HXT  HXT  H 0 1 N Y N 15.735 -6.352 27.600 4.417  0.062  -0.376 HXT  B3L 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 
B3L C    O    DOUB N N 1  
B3L C    OXT  SING N N 2  
B3L CA   C    SING N N 3  
B3L CB   CA   SING N N 4  
B3L CB   HB   SING N N 5  
B3L N    CB   SING N N 6  
B3L N    HNA  SING N N 7  
B3L CG   CB   SING N N 8  
B3L CG   HG   SING N N 9  
B3L CD   CG   SING N N 10 
B3L CD   CE1  SING N N 11 
B3L CE2  CD   SING N N 12 
B3L CE2  H1E2 SING N N 13 
B3L CE1  H1E1 SING N N 14 
B3L CE1  H3E1 SING N N 15 
B3L HA   CA   SING N N 16 
B3L HAA  CA   SING N N 17 
B3L HN   N    SING N N 18 
B3L HGA  CG   SING N N 19 
B3L HD   CD   SING N N 20 
B3L H3E2 CE2  SING N N 21 
B3L H2E2 CE2  SING N N 22 
B3L H2E1 CE1  SING N N 23 
B3L 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 
B3L SMILES           ACDLabs              10.04 "O=C(O)CC(N)CC(C)C"                                                                   
B3L InChI            InChI                1.02b "InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H" 
B3L InChIKey         InChI                1.02b MLYMSIKVLAPCAK-YXVDDBQFDS                                                             
B3L SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)CC(O)=O"                                                               
B3L SMILES           CACTVS               3.341 "CC(C)C[CH](N)CC(O)=O"                                                                
B3L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](CC(=O)O)N"                                                              
B3L SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CC(=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 
B3L "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-5-methylhexanoic acid"  
B3L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-5-methyl-hexanoic acid" 
# 
