data_2DO
# 
_chem_comp.id                                    2DO 
_chem_comp.name                                  "(2S)-2-AMINOHEXANE-1,1-DIOL" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-26 
_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                        133.189 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     2DO 
_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        ? 
_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 
2DO N   N    N 0 1 N N N 18.083 24.795 18.423 -0.698 -1.797 -0.163 N   2DO 1  
2DO CA  CA   C 0 1 N N S 17.350 23.822 19.232 -0.748 -0.382 0.230  CA  2DO 2  
2DO C   C    C 0 1 N N N 15.847 23.837 18.916 -2.040 0.247  -0.294 C   2DO 3  
2DO CB  CB   C 0 1 N N N 17.670 24.091 20.708 0.455  0.354  -0.362 CB  2DO 4  
2DO CG  CG   C 0 1 N N N 19.076 23.958 21.211 1.743  -0.193 0.257  CG  2DO 5  
2DO CD  CD   C 0 1 N N N 19.819 22.763 20.721 2.947  0.543  -0.336 CD  2DO 6  
2DO CE  CE   C 0 1 N N N 19.302 21.427 21.170 4.234  -0.004 0.283  CE  2DO 7  
2DO O   O    O 0 1 N N N 15.291 25.110 19.228 -3.164 -0.440 0.259  O   2DO 8  
2DO OXT OXT  O 0 1 N Y N 15.473 23.752 17.507 -2.088 1.624  0.088  OXT 2DO 9  
2DO H   1HN  H 0 1 N N N 18.957 24.401 18.138 -0.725 -1.819 -1.171 H   2DO 10 
2DO H2  2HN  H 0 1 N Y N 18.250 25.620 18.963 0.209  -2.142 0.111  H2  2DO 11 
2DO HCA HCA  H 0 1 N N N 17.673 22.799 18.988 -0.721 -0.306 1.317  HCA 2DO 12 
2DO HC  H    H 0 1 N N N 15.496 22.964 19.486 -2.066 0.171  -1.381 HC  2DO 13 
2DO HB2 1HCB H 0 1 N N N 17.130 23.293 21.238 0.372  1.419  -0.146 HB2 2DO 14 
2DO HB3 2HCB H 0 1 N N N 17.377 25.134 20.897 0.478  0.203  -1.441 HB3 2DO 15 
2DO HG2 1HCG H 0 1 N N N 19.002 23.847 22.303 1.827  -1.258 0.040  HG2 2DO 16 
2DO HG3 2HCG H 0 1 N N N 19.631 24.850 20.885 1.720  -0.042 1.336  HG3 2DO 17 
2DO HD2 1HCD H 0 1 N N N 20.830 22.848 21.145 2.863  1.608  -0.119 HD2 2DO 18 
2DO HD3 2HCD H 0 1 N N N 19.773 22.778 19.622 2.969  0.393  -1.415 HD3 2DO 19 
2DO HE1 1HCE H 0 1 N N N 18.332 21.559 21.672 5.092  0.521  -0.139 HE1 2DO 20 
2DO HE2 2HCE H 0 1 N N N 20.019 20.973 21.870 4.211  0.147  1.363  HE2 2DO 21 
2DO HE3 3HCE H 0 1 N N N 19.176 20.770 20.297 4.318  -1.069 0.067  HE3 2DO 22 
2DO HO  HO   H 0 1 N N N 15.167 25.180 20.167 -3.955 -0.013 -0.096 HO  2DO 23 
2DO HXT HXT  H 0 1 N Y N 14.526 23.734 17.431 -2.063 1.646  1.055  HXT 2DO 24 
# 
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 
2DO N   CA  SING N N 1  
2DO N   H   SING N N 2  
2DO N   H2  SING N N 3  
2DO CA  C   SING N N 4  
2DO CA  CB  SING N N 5  
2DO CA  HCA SING N N 6  
2DO C   O   SING N N 7  
2DO C   OXT SING N N 8  
2DO C   HC  SING N N 9  
2DO CB  CG  SING N N 10 
2DO CB  HB2 SING N N 11 
2DO CB  HB3 SING N N 12 
2DO CG  CD  SING N N 13 
2DO CG  HG2 SING N N 14 
2DO CG  HG3 SING N N 15 
2DO CD  CE  SING N N 16 
2DO CD  HD2 SING N N 17 
2DO CD  HD3 SING N N 18 
2DO CE  HE1 SING N N 19 
2DO CE  HE2 SING N N 20 
2DO CE  HE3 SING N N 21 
2DO O   HO  SING N N 22 
2DO OXT HXT SING N N 23 
# 
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 
2DO SMILES           ACDLabs              10.04 "OC(O)C(N)CCCC"                                                       
2DO InChI            InChI                1.02b "InChI=1/C6H15NO2/c1-2-3-4-5(7)6(8)9/h5-6,8-9H,2-4,7H2,1H3/t5-/m0/s1" 
2DO InChIKey         InChI                1.02b SUCLLBDDWGZXQQ-YFKPBYRVBS                                             
2DO SMILES_CANONICAL CACTVS               3.341 "CCCC[C@H](N)C(O)O"                                                   
2DO SMILES           CACTVS               3.341 "CCCC[CH](N)C(O)O"                                                    
2DO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C(O)O)N"                                                  
2DO SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCC(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 
2DO "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-aminohexane-1,1-diol" 
2DO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminohexane-1,1-diol" 
# 
