data_SEL
# 
_chem_comp.id                                    SEL 
_chem_comp.name                                  2-AMINO-1,3-PROPANEDIOL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         SERINOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-14 
_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                        91.109 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     SEL 
_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        1D5X 
_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 
SEL N    N    N 0 1 N N N 42.698 58.034 13.518 1.413  -0.199 -0.001 N    SEL 1  
SEL CA   CA   C 0 1 N N N 43.518 57.050 12.868 0.023  0.275  0.009  CA   SEL 2  
SEL CB   CB   C 0 1 N N N 43.085 55.683 13.373 -0.703 -0.242 -1.233 CB   SEL 3  
SEL OG   OG   O 0 1 N N N 42.946 55.721 14.790 -0.043 0.240  -2.406 OG   SEL 4  
SEL CB2  CB2  C 0 1 N N N 43.344 57.160 11.364 -0.682 -0.241 1.264  CB2  SEL 5  
SEL OG2  OG2  O 0 1 N N N 41.962 57.348 11.080 -0.004 0.242  2.425  OG2  SEL 6  
SEL HN11 1HN1 H 0 0 N N N 42.988 58.951 13.179 1.806  0.075  -0.889 HN11 SEL 7  
SEL HN12 2HN1 H 0 0 N N N 42.721 57.961 14.535 1.374  -1.207 -0.001 HN12 SEL 8  
SEL HA1  1HA  H 0 1 N N N 44.597 57.207 13.097 0.011  1.365  0.009  HA1  SEL 9  
SEL HB1  1HB  H 0 1 N N N 42.158 55.321 12.868 -0.691 -1.332 -1.233 HB1  SEL 10 
SEL HB2  2HB  H 0 1 N N N 43.774 54.873 13.039 -1.734 0.110  -1.225 HB2  SEL 11 
SEL HOG  HOG  H 0 1 N N N 42.675 54.866 15.105 -0.531 -0.107 -3.164 HOG  SEL 12 
SEL HB21 1HB2 H 0 0 N N N 43.984 57.955 10.916 -1.714 0.111  1.272  HB21 SEL 13 
SEL HB22 2HB2 H 0 0 N N N 43.777 56.289 10.818 -0.671 -1.331 1.264  HB22 SEL 14 
SEL HO21 1HO2 H 0 0 N N N 41.853 57.416 10.138 -0.480 -0.105 3.192  HO21 SEL 15 
# 
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 
SEL N   CA   SING N N 1  
SEL N   HN11 SING N N 2  
SEL N   HN12 SING N N 3  
SEL CA  CB   SING N N 4  
SEL CA  CB2  SING N N 5  
SEL CA  HA1  SING N N 6  
SEL CB  OG   SING N N 7  
SEL CB  HB1  SING N N 8  
SEL CB  HB2  SING N N 9  
SEL OG  HOG  SING N N 10 
SEL CB2 OG2  SING N N 11 
SEL CB2 HB21 SING N N 12 
SEL CB2 HB22 SING N N 13 
SEL OG2 HO21 SING N N 14 
# 
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 
SEL SMILES           ACDLabs              10.04 "OCC(N)CO"                                     
SEL InChI            InChI                1.02b "InChI=1/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2" 
SEL InChIKey         InChI                1.02b KJJPLEZQSCZCKE-UHFFFAOYAV                      
SEL SMILES_CANONICAL CACTVS               3.341 "NC(CO)CO"                                     
SEL SMILES           CACTVS               3.341 "NC(CO)CO"                                     
SEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(CO)N)O"                                   
SEL SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(CO)N)O"                                   
# 
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 
SEL "SYSTEMATIC NAME" ACDLabs              10.04 2-aminopropane-1,3-diol 
SEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-aminopropane-1,3-diol 
# 
