data_BPE
# 
_chem_comp.id                                    BPE 
_chem_comp.name                                  "(2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H16 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         S-PROPYLAMINE-L-CYSTEINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-20 
_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                        164.269 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     BPE 
_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        1ZPG 
_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 
BPE N    N    N 0 1 N N N 4.708 49.910 15.384 -2.548 -1.320 -0.563 N    BPE 1  
BPE CA   CA   C 0 1 N N R 3.821 48.798 15.725 -2.423 -0.079 0.213  CA   BPE 2  
BPE CB   CB   C 0 1 N N N 4.406 47.454 15.280 -1.086 0.592  -0.109 CB   BPE 3  
BPE SG   SG   S 0 1 N N N 6.204 47.538 15.018 0.272  -0.531 0.323  SG   BPE 4  
BPE C05  C05  C 0 1 N N N 6.580 45.755 15.051 1.691  0.496  -0.150 C05  BPE 5  
BPE C    C    C 0 1 N N N 3.551 48.779 17.231 -3.569 0.868  -0.151 C    BPE 6  
BPE O    O    O 0 1 N N N 4.195 49.503 17.988 -4.811 0.290  0.256  O    BPE 7  
BPE C08  C08  C 0 1 N N N 7.067 45.285 13.671 2.988  -0.266 0.131  C08  BPE 8  
BPE C09  C09  C 0 1 N N N 6.078 44.305 13.016 4.185  0.600  -0.268 C09  BPE 9  
BPE N10  N10  N 0 1 N N N 6.759 43.305 12.220 5.430  -0.131 0.003  N10  BPE 10 
BPE HN1  1HN  H 0 1 N N N 4.318 50.804 15.680 -3.479 -1.671 -0.401 HN1  BPE 11 
BPE HN2  2HN  H 0 1 N N N 4.936 49.913 14.389 -2.502 -1.059 -1.537 HN2  BPE 12 
BPE HA   HA   H 0 1 N N N 2.860 48.951 15.180 -2.467 -0.310 1.277  HA   BPE 13 
BPE HB1  1HB  H 0 1 N N N 4.140 46.642 15.996 -0.993 1.512  0.467  HB1  BPE 14 
BPE HB2  2HB  H 0 1 N N N 3.884 47.067 14.373 -1.042 0.823  -1.173 HB2  BPE 15 
BPE H051 1H05 H 0 0 N N N 7.306 45.498 15.857 1.680  1.420  0.427  H051 BPE 16 
BPE H052 2H05 H 0 0 N N N 5.712 45.154 15.412 1.631  0.730  -1.213 H052 BPE 17 
BPE H1   1H   H 0 1 N N N 2.466 48.978 17.394 -3.427 1.821  0.357  H1   BPE 18 
BPE H2   2H   H 0 1 N Y N 3.643 47.727 17.589 -3.579 1.028  -1.229 H2   BPE 19 
BPE HO   HO   H 0 1 N N N 4.027 49.491 18.923 -5.505 0.917  0.009  HO   BPE 20 
BPE H081 1H08 H 0 0 N N N 7.283 46.150 13.001 3.000  -1.190 -0.446 H081 BPE 21 
BPE H082 2H08 H 0 0 N N N 8.091 44.848 13.730 3.048  -0.501 1.194  H082 BPE 22 
BPE H091 1H09 H 0 0 N N N 5.410 43.834 13.774 4.174  1.524  0.310  H091 BPE 23 
BPE H092 2H09 H 0 0 N N N 5.308 44.845 12.417 4.125  0.835  -1.331 H092 BPE 24 
BPE H101 1H10 H 0 0 N N N 6.103 42.655 11.785 6.188  0.474  -0.275 H101 BPE 25 
BPE H102 2H10 H 0 0 N N N 7.463 42.810 12.767 5.493  -0.236 1.004  H102 BPE 26 
# 
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 
BPE N   CA   SING N N 1  
BPE N   HN1  SING N N 2  
BPE N   HN2  SING N N 3  
BPE CA  CB   SING N N 4  
BPE CA  C    SING N N 5  
BPE CA  HA   SING N N 6  
BPE CB  SG   SING N N 7  
BPE CB  HB1  SING N N 8  
BPE CB  HB2  SING N N 9  
BPE SG  C05  SING N N 10 
BPE C05 C08  SING N N 11 
BPE C05 H051 SING N N 12 
BPE C05 H052 SING N N 13 
BPE C   O    SING N N 14 
BPE C   H1   SING N N 15 
BPE C   H2   SING N N 16 
BPE O   HO   SING N N 17 
BPE C08 C09  SING N N 18 
BPE C08 H081 SING N N 19 
BPE C08 H082 SING N N 20 
BPE C09 N10  SING N N 21 
BPE C09 H091 SING N N 22 
BPE C09 H092 SING N N 23 
BPE N10 H101 SING N N 24 
BPE N10 H102 SING N N 25 
# 
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 
BPE SMILES           ACDLabs              10.04 "OCC(N)CSCCCN"                                                      
BPE InChI            InChI                1.02b "InChI=1/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1" 
BPE InChIKey         InChI                1.02b RYOVYWMBACBGOD-ZCFIWIBFBR                                           
BPE SMILES_CANONICAL CACTVS               3.341 "NCCCSC[C@H](N)CO"                                                  
BPE SMILES           CACTVS               3.341 "NCCCSC[CH](N)CO"                                                   
BPE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CN)CSC[C@@H](CO)N"                                               
BPE SMILES           "OpenEye OEToolkits" 1.5.0 "C(CN)CSCC(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 
BPE "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol" 
BPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(3-aminopropylsulfanyl)propan-1-ol"   
# 
