data_DCL
# 
_chem_comp.id                                    DCL 
_chem_comp.name                                  2-AMINO-4-METHYL-PENTAN-1-OL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-10 
_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                         2LU 
_chem_comp.formula_weight                        117.189 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     DCL 
_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        1EBK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DCL N    N    N 0 1 N N N 26.586 4.129 18.511 0.870  1.189  -0.861 N    DCL 1  
DCL CA   CA   C 0 1 N N S 27.166 3.551 17.305 0.127  -0.071 -0.732 CA   DCL 2  
DCL C    C    C 0 1 N N N 28.572 2.943 17.364 -0.740 -0.281 -1.974 C    DCL 3  
DCL CB   CB   C 0 1 N N N 27.011 4.516 16.128 -0.764 -0.013 0.509  CB   DCL 4  
DCL CG   CG   C 0 1 N N N 25.566 4.706 15.689 0.104  0.196  1.751  CG   DCL 5  
DCL CD1  CD1  C 0 1 N N N 25.550 5.546 14.446 -0.787 0.254  2.993  CD1  DCL 6  
DCL CD2  CD2  C 0 1 N N N 24.921 3.374 15.412 1.090  -0.965 1.886  CD2  DCL 7  
DCL OXT  OXT  O 0 1 N Y N 28.894 2.325 18.494 0.092  -0.335 -3.134 OXT  DCL 8  
DCL HN1  1HN  H 0 1 N N N 25.650 4.533 18.471 1.345  1.337  0.017  HN1  DCL 9  
DCL HN2  2HN  H 0 1 N N N 27.229 4.829 18.878 0.183  1.923  -0.946 HN2  DCL 10 
DCL HA   HA   H 0 1 N N N 26.555 2.629 17.164 0.830  -0.899 -0.636 HA   DCL 11 
DCL HC1  1HC  H 0 1 N N N 28.722 2.253 16.500 -1.291 -1.216 -1.878 HC1  DCL 12 
DCL HC2  2HC  H 0 1 N N N 29.331 3.725 17.131 -1.443 0.546  -2.070 HC2  DCL 13 
DCL HB1  1HB  H 0 1 N N N 27.487 5.497 16.356 -1.315 -0.949 0.605  HB1  DCL 14 
DCL HB2  2HB  H 0 1 N N N 27.646 4.197 15.269 -1.467 0.814  0.413  HB2  DCL 15 
DCL HG   HG   H 0 1 N N N 24.993 5.210 16.501 0.655  1.131  1.656  HG   DCL 16 
DCL HD11 1HD1 H 0 0 N N N 24.491 5.685 14.124 -0.169 0.403  3.878  HD11 DCL 17 
DCL HD12 2HD1 H 0 0 N N N 26.087 6.514 14.577 -1.490 1.081  2.897  HD12 DCL 18 
DCL HD13 3HD1 H 0 0 N N N 26.190 5.123 13.636 -1.338 -0.681 3.089  HD13 DCL 19 
DCL HD21 1HD2 H 0 0 N N N 23.862 3.513 15.090 0.539  -1.901 1.981  HD21 DCL 20 
DCL HD22 2HD2 H 0 0 N N N 25.504 2.776 14.673 1.726  -1.006 1.001  HD22 DCL 21 
DCL HD23 3HD2 H 0 0 N N N 25.002 2.684 16.284 1.709  -0.816 2.771  HD23 DCL 22 
DCL HXT  HXT  H 0 1 N Y N 29.765 1.948 18.530 -0.492 -0.468 -3.892 HXT  DCL 23 
# 
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 
DCL N   CA   SING N N 1  
DCL N   HN1  SING N N 2  
DCL N   HN2  SING N N 3  
DCL CA  C    SING N N 4  
DCL CA  CB   SING N N 5  
DCL CA  HA   SING N N 6  
DCL C   OXT  SING N N 7  
DCL C   HC1  SING N N 8  
DCL C   HC2  SING N N 9  
DCL CB  CG   SING N N 10 
DCL CB  HB1  SING N N 11 
DCL CB  HB2  SING N N 12 
DCL CG  CD1  SING N N 13 
DCL CG  CD2  SING N N 14 
DCL CG  HG   SING N N 15 
DCL CD1 HD11 SING N N 16 
DCL CD1 HD12 SING N N 17 
DCL CD1 HD13 SING N N 18 
DCL CD2 HD21 SING N N 19 
DCL CD2 HD22 SING N N 20 
DCL CD2 HD23 SING N N 21 
DCL OXT HXT  SING N N 22 
# 
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 
DCL SMILES           ACDLabs              10.04 "OCC(N)CC(C)C"                                                     
DCL InChI            InChI                1.02b "InChI=1/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1" 
DCL InChIKey         InChI                1.02b VPSSPAXIFBTOHY-LURJTMIEBU                                          
DCL SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)CO"                                                 
DCL SMILES           CACTVS               3.341 "CC(C)C[CH](N)CO"                                                  
DCL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](CO)N"                                                
DCL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CO)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 
DCL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-methylpentan-1-ol"  
DCL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methyl-pentan-1-ol" 
# 
