data_SSC
# 
_chem_comp.id                                    SSC 
_chem_comp.name                                  (2S,5S)-5-CARBOXYMETHYLPROLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        173.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SSC 
_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        1Q19 
_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 
SSC NS   NS   N 0 1 N N N -12.594 8.170  73.241 0.143  -0.470 -0.130 NS   SSC 1  
SSC C1S  C1S  C 0 1 N N S -13.719 7.503  73.870 -0.364 -0.594 -1.510 C1S  SSC 2  
SSC CS   CS   C 0 1 N N N -14.727 7.175  72.784 0.654  -0.057 -2.482 CS   SSC 3  
SSC O1S  O1S  O 0 1 N N N -15.383 7.988  71.743 1.426  0.804  -2.134 O1S  SSC 4  
SSC O2S  O2S  O 0 1 N N N -15.205 5.793  72.657 0.703  -0.535 -3.735 O2S  SSC 5  
SSC CSS  CSS  C 0 1 N N N -14.208 8.503  74.926 -1.662 0.235  -1.597 CSS  SSC 6  
SSC C3S  C3S  C 0 1 N N N -12.975 9.251  75.336 -2.124 0.318  -0.119 C3S  SSC 7  
SSC C4S  C4S  C 0 1 N N S -12.075 9.279  74.084 -0.770 0.411  0.627  C4S  SSC 8  
SSC C5S  C5S  C 0 1 N N N -10.629 8.897  74.353 -0.919 -0.085 2.066  C5S  SSC 9  
SSC C6S  C6S  C 0 1 N N N -9.394  9.408  75.089 0.416  -0.021 2.761  C6S  SSC 10 
SSC O3S  O3S  O 0 1 N N N -9.360  9.313  76.345 0.526  -0.410 4.040  O3S  SSC 11 
SSC O4S  O4S  O 0 1 N N N -8.446  9.908  74.412 1.388  0.381  2.166  O4S  SSC 12 
SSC HNS  HNS  H 0 1 N N N -12.829 8.493  72.302 1.030  0.007  -0.189 HNS  SSC 13 
SSC H1S  H1S  H 0 1 N N N -13.493 6.532  74.369 -0.576 -1.639 -1.736 H1S  SSC 14 
SSC H2S  H2S  H 0 1 N N N -15.836 5.587  71.977 1.357  -0.190 -4.359 H2S  SSC 15 
SSC HSS1 1HSS H 0 0 N N N -15.042 9.156  74.581 -2.407 -0.276 -2.206 HSS1 SSC 16 
SSC HSS2 2HSS H 0 0 N N N -14.759 8.034  75.774 -1.457 1.230  -1.993 HSS2 SSC 17 
SSC H3S1 1H3S H 0 0 N N N -13.183 10.260 75.760 -2.668 -0.581 0.170  H3S1 SSC 18 
SSC H3S2 2H3S H 0 0 N N N -12.474 8.829  76.238 -2.727 1.209  0.052  H3S2 SSC 19 
SSC H4S  H4S  H 0 1 N N N -12.094 10.308 73.656 -0.401 1.437  0.617  H4S  SSC 20 
SSC H5S1 1H5S H 0 0 N N N -10.741 7.874  74.782 -1.276 -1.115 2.059  H5S1 SSC 21 
SSC H5S2 2H5S H 0 0 N N N -10.235 8.758  73.319 -1.634 0.543  2.595  H5S2 SSC 22 
SSC H3S  H3S  H 0 1 N N N -8.591  9.631  76.803 1.384  -0.369 4.486  H3S  SSC 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 
SSC NS  C1S  SING N N 1  
SSC NS  C4S  SING N N 2  
SSC NS  HNS  SING N N 3  
SSC C1S CS   SING N N 4  
SSC C1S CSS  SING N N 5  
SSC C1S H1S  SING N N 6  
SSC CS  O1S  DOUB N N 7  
SSC CS  O2S  SING N N 8  
SSC O2S H2S  SING N N 9  
SSC CSS C3S  SING N N 10 
SSC CSS HSS1 SING N N 11 
SSC CSS HSS2 SING N N 12 
SSC C3S C4S  SING N N 13 
SSC C3S H3S1 SING N N 14 
SSC C3S H3S2 SING N N 15 
SSC C4S C5S  SING N N 16 
SSC C4S H4S  SING N N 17 
SSC C5S C6S  SING N N 18 
SSC C5S H5S1 SING N N 19 
SSC C5S H5S2 SING N N 20 
SSC C6S O3S  SING N N 21 
SSC C6S O4S  DOUB N N 22 
SSC O3S H3S  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 
SSC SMILES           ACDLabs              10.04 O=C(O)CC1NC(C(=O)O)CC1                                                                               
SSC InChI            InChI                1.02b InChI=1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1/f/h9,11H 
SSC InChIKey         InChI                1.02b LIZWYFXJOOUDNV-CZHGBYEYDN                                                                            
SSC SMILES_CANONICAL CACTVS               3.341 OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O                                                                      
SSC SMILES           CACTVS               3.341 OC(=O)C[CH]1CC[CH](N1)C(O)=O                                                                         
SSC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O                                                                      
SSC SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(NC1CC(=O)O)C(=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 
SSC "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-5-(carboxymethyl)-L-proline                         
SSC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid" 
# 
