data_CPM
# 
_chem_comp.id                                    CPM 
_chem_comp.name                                  S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        240.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPM 
_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        1CPS 
_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 
CPM CA1  CA1  C 0 1 N N N -2.768 30.804 -6.553  -0.976 -0.106 1.825  CA1  CPM 1  
CPM CA   CA   C 0 1 N N S -2.592 29.898 -7.910  -0.667 0.252  0.371  CA   CPM 2  
CPM C    C    C 0 1 N N N -0.919 29.777 -8.051  -1.949 0.292  -0.419 C    CPM 3  
CPM O    O    O 0 1 N N N -0.140 30.864 -7.676  -2.834 -0.494 -0.176 O    CPM 4  
CPM CB   CB   C 0 1 N N N -2.975 31.166 -8.940  0.267  -0.801 -0.226 CB   CPM 5  
CPM CG   CG   C 0 1 Y N N -2.580 30.442 -10.391 0.572  -0.447 -1.659 CG   CPM 6  
CPM CD1  CD1  C 0 1 Y N N -3.827 29.838 -11.140 1.659  0.351  -1.958 CD1  CPM 7  
CPM CD2  CD2  C 0 1 Y N N -1.129 30.442 -10.812 -0.232 -0.928 -2.675 CD2  CPM 8  
CPM CE1  CE1  C 0 1 Y N N -3.237 29.173 -12.497 1.938  0.675  -3.272 CE1  CPM 9  
CPM CE2  CE2  C 0 1 Y N N -0.740 29.717 -12.217 0.044  -0.600 -3.989 CE2  CPM 10 
CPM CZ   CZ   C 0 1 Y N N -2.108 29.173 -12.825 1.130  0.199  -4.288 CZ   CPM 11 
CPM OXT  OXT  O 0 1 N N N -0.600 28.569 -8.519  -2.109 1.201  -1.394 OXT  CPM 12 
CPM S    S    S 0 1 N N N -2.841 29.717 -5.196  0.537  0.024  2.815  S    CPM 13 
CPM N1   N1   N 0 1 N N N -3.814 28.509 -5.664  1.165  1.361  2.590  N1   CPM 14 
CPM N2   N2   N 0 1 N N N -1.402 29.294 -4.727  1.493  -1.048 2.408  N2   CPM 15 
CPM CM   CM   C 0 1 N N N -3.631 30.562 -3.885  0.129  -0.163 4.573  CM   CPM 16 
CPM HA11 1HA1 H 0 0 N N N -1.974 31.579 -6.444  -1.356 -1.126 1.875  HA11 CPM 17 
CPM HA12 2HA1 H 0 0 N N N -3.642 31.493 -6.603  -1.727 0.580  2.217  HA12 CPM 18 
CPM HA   HA   H 0 1 N N N -3.114 28.918 -8.012  -0.186 1.229  0.332  HA   CPM 19 
CPM HB1  1HB  H 0 1 N N N -4.008 31.576 -8.856  1.195  -0.829 0.345  HB1  CPM 20 
CPM HB2  2HB  H 0 1 N N N -2.484 32.143 -8.725  -0.213 -1.778 -0.187 HB2  CPM 21 
CPM HD1  HD1  H 0 1 N N N -4.873 29.872 -10.793 2.290  0.724  -1.164 HD1  CPM 22 
CPM HD2  HD2  H 0 1 N N N -0.405 30.935 -10.141 -1.081 -1.553 -2.442 HD2  CPM 23 
CPM HE1  HE1  H 0 1 N N N -3.681 28.625 -13.345 2.787  1.301  -3.505 HE1  CPM 24 
CPM HE2  HE2  H 0 1 N N N 0.260  29.614 -12.670 -0.587 -0.972 -4.783 HE2  CPM 25 
CPM HZ   HZ   H 0 1 N N N -2.345 28.631 -13.756 1.348  0.453  -5.315 HZ   CPM 26 
CPM HXT  HXT  H 0 1 N N N 0.344  28.500 -8.598  -2.932 1.227  -1.901 HXT  CPM 27 
CPM HN1  HN1  H 0 1 N N N -4.778 28.659 -5.369  0.664  2.170  2.780  HN1  CPM 28 
CPM HN2  HN2  H 0 1 N N N -1.172 28.347 -5.031  1.238  -1.981 2.491  HN2  CPM 29 
CPM HM1  1HM  H 0 1 N N N -3.677 29.865 -3.015  1.039  -0.084 5.168  HM1  CPM 30 
CPM HM2  2HM  H 0 1 N N N -3.142 31.533 -3.637  -0.567 0.620  4.870  HM2  CPM 31 
CPM HM3  3HM  H 0 1 N N N -4.629 30.968 -4.169  -0.328 -1.138 4.737  HM3  CPM 32 
# 
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 
CPM CA1 CA   SING N N 1  
CPM CA1 S    SING N N 2  
CPM CA1 HA11 SING N N 3  
CPM CA1 HA12 SING N N 4  
CPM CA  C    SING N N 5  
CPM CA  CB   SING N N 6  
CPM CA  HA   SING N N 7  
CPM C   O    DOUB N N 8  
CPM C   OXT  SING N N 9  
CPM CB  CG   SING N N 10 
CPM CB  HB1  SING N N 11 
CPM CB  HB2  SING N N 12 
CPM CG  CD1  DOUB Y N 13 
CPM CG  CD2  SING Y N 14 
CPM CD1 CE1  SING Y N 15 
CPM CD1 HD1  SING N N 16 
CPM CD2 CE2  DOUB Y N 17 
CPM CD2 HD2  SING N N 18 
CPM CE1 CZ   DOUB Y N 19 
CPM CE1 HE1  SING N N 20 
CPM CE2 CZ   SING Y N 21 
CPM CE2 HE2  SING N N 22 
CPM CZ  HZ   SING N N 23 
CPM OXT HXT  SING N N 24 
CPM S   N1   DOUB N N 25 
CPM S   N2   DOUB N N 26 
CPM S   CM   SING N N 27 
CPM N1  HN1  SING N N 28 
CPM N2  HN2  SING N N 29 
CPM CM  HM1  SING N N 30 
CPM CM  HM2  SING N N 31 
CPM CM  HM3  SING N N 32 
# 
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 
CPM SMILES           ACDLabs              10.04 O=C(O)C(CS(=N)(=N)C)Cc1ccccc1                                                                                      
CPM InChI            InChI                1.02b InChI=1/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1/f/h14H 
CPM InChIKey         InChI                1.02b FKHYVJWYNYZPCA-PSHKNSREDP                                                                                          
CPM SMILES_CANONICAL CACTVS               3.341 C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O                                                                               
CPM SMILES           CACTVS               3.341 C[S](=N)(=N)C[CH](Cc1ccccc1)C(O)=O                                                                                 
CPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O                                                                                 
CPM SMILES           "OpenEye OEToolkits" 1.5.0 CS(=N)(=N)CC(Cc1ccccc1)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 
CPM "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-benzyl-3-(S-methylsulfonodiimidoyl)propanoic acid"        
CPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(methylsulfonodiimidoyl)methyl]-3-phenyl-propanoic acid" 
# 
