data_SN0
# 
_chem_comp.id                                    SN0 
_chem_comp.name                                  N-(3-CARBOXYPROPANOYL)-L-NORVALINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-16 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        217.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SN0 
_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        2FG6 
_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 
SN0 CA   CA  C 0 1 N N S 44.822 -69.361 -21.769 1.974  -0.222 -0.247 CA   SN0 1  
SN0 C    C   C 0 1 N N N 45.967 -68.923 -22.694 2.296  -1.618 0.220  C    SN0 2  
SN0 O    O   O 0 1 N N N 46.977 -68.398 -22.165 3.421  -2.222 -0.194 O    SN0 3  
SN0 OXT  OXT O 0 1 N N N 45.851 -69.110 -23.929 1.542  -2.193 0.968  OXT  SN0 4  
SN0 CB   CB  C 0 1 N N N 45.361 -70.283 -20.672 3.088  0.732  0.190  CB   SN0 5  
SN0 CG   CG  C 0 1 N N N 46.090 -71.508 -21.187 2.825  2.123  -0.390 CG   SN0 6  
SN0 CD   CD  C 0 1 N N N 46.674 -72.308 -20.042 3.939  3.077  0.046  CD   SN0 7  
SN0 N1   N1  N 0 1 N N N 43.668 -69.987 -22.429 0.704  0.209  0.341  N1   SN0 8  
SN0 C1   C1  C 0 1 N N N 42.491 -69.382 -22.570 -0.460 -0.119 -0.254 C1   SN0 9  
SN0 O1   O1  O 0 1 N N N 42.270 -68.269 -22.095 -0.456 -0.772 -1.276 O1   SN0 10 
SN0 C2   C2  C 0 1 N N N 41.491 -70.163 -23.346 -1.767 0.324  0.352  C2   SN0 11 
SN0 C3   C3  C 0 1 N N N 40.138 -69.489 -23.310 -2.925 -0.177 -0.513 C3   SN0 12 
SN0 C4   C4  C 0 1 N N N 39.200 -70.042 -24.343 -4.232 0.267  0.092  C4   SN0 13 
SN0 OD1  OD1 O 0 1 N N N 39.405 -71.145 -24.919 -5.392 -0.060 -0.500 OD1  SN0 14 
SN0 OD2  OD2 O 0 1 N N N 38.206 -69.320 -24.576 -4.237 0.917  1.111  OD2  SN0 15 
SN0 HA   HA  H 0 1 N N N 44.428 -68.425 -21.347 1.893  -0.212 -1.334 HA   SN0 16 
SN0 HO   HO  H 0 1 N N N 47.609 -68.178 -22.839 3.628  -3.117 0.106  HO   SN0 17 
SN0 HB1  1HB H 0 1 N N N 44.490 -70.647 -20.107 4.047  0.362  -0.174 HB1  SN0 18 
SN0 HB2  2HB H 0 1 N N N 46.067 -69.703 -20.060 3.111  0.790  1.278  HB2  SN0 19 
SN0 HG1  1HG H 0 1 N N N 46.910 -71.181 -21.843 1.867  2.493  -0.026 HG1  SN0 20 
SN0 HG2  2HG H 0 1 N N N 45.381 -72.140 -21.741 2.803  2.065  -1.479 HG2  SN0 21 
SN0 HD1A 1HD H 0 0 N N N 45.987 -72.275 -19.184 3.962  3.135  1.135  HD1A SN0 22 
SN0 HD2  2HD H 0 1 N N N 47.644 -71.878 -19.752 4.898  2.707  -0.318 HD2  SN0 23 
SN0 HD3  3HD H 0 1 N N N 46.816 -73.352 -20.358 3.752  4.068  -0.367 HD3  SN0 24 
SN0 HN1  HN1 H 0 1 N N N 43.772 -70.914 -22.790 0.700  0.731  1.159  HN1  SN0 25 
SN0 H21  1H2 H 0 1 N N N 41.399 -71.163 -22.898 -1.860 -0.086 1.357  H21  SN0 26 
SN0 H22  2H2 H 0 1 N N N 41.827 -70.238 -24.391 -1.794 1.413  0.400  H22  SN0 27 
SN0 H31  1H3 H 0 1 N N N 40.286 -68.420 -23.525 -2.833 0.234  -1.518 H31  SN0 28 
SN0 H32  2H3 H 0 1 N N N 39.695 -69.646 -22.315 -2.898 -1.265 -0.561 H32  SN0 29 
SN0 HD1  HD1 H 0 1 N N N 38.700 -71.318 -25.532 -6.230 0.224  -0.112 HD1  SN0 30 
# 
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 
SN0 CA  C    SING N N 1  
SN0 CA  CB   SING N N 2  
SN0 CA  N1   SING N N 3  
SN0 CA  HA   SING N N 4  
SN0 C   O    SING N N 5  
SN0 C   OXT  DOUB N N 6  
SN0 O   HO   SING N N 7  
SN0 CB  CG   SING N N 8  
SN0 CB  HB1  SING N N 9  
SN0 CB  HB2  SING N N 10 
SN0 CG  CD   SING N N 11 
SN0 CG  HG1  SING N N 12 
SN0 CG  HG2  SING N N 13 
SN0 CD  HD1A SING N N 14 
SN0 CD  HD2  SING N N 15 
SN0 CD  HD3  SING N N 16 
SN0 N1  C1   SING N N 17 
SN0 N1  HN1  SING N N 18 
SN0 C1  O1   DOUB N N 19 
SN0 C1  C2   SING N N 20 
SN0 C2  C3   SING N N 21 
SN0 C2  H21  SING N N 22 
SN0 C2  H22  SING N N 23 
SN0 C3  C4   SING N N 24 
SN0 C3  H31  SING N N 25 
SN0 C3  H32  SING N N 26 
SN0 C4  OD1  SING N N 27 
SN0 C4  OD2  DOUB N N 28 
SN0 OD1 HD1  SING N N 29 
# 
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 
SN0 SMILES           ACDLabs              10.04 O=C(NC(C(=O)O)CCC)CCC(=O)O                                                                                             
SN0 InChI            InChI                1.02b InChI=1/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1/f/h10,12,14H 
SN0 InChIKey         InChI                1.02b HRAPDLBXHOBAKA-ANHYNSJVDI                                                                                              
SN0 SMILES_CANONICAL CACTVS               3.341 CCC[C@H](NC(=O)CCC(O)=O)C(O)=O                                                                                         
SN0 SMILES           CACTVS               3.341 CCC[CH](NC(=O)CCC(O)=O)C(O)=O                                                                                          
SN0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O                                                                                        
SN0 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(C(=O)O)NC(=O)CCC(=O)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 
SN0 "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-carboxypropanoyl)-L-norvaline                       
SN0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]pentanoic acid" 
# 
