data_32S
# 
_chem_comp.id                                    32S 
_chem_comp.name                                  "(S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N2 O2 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-30 
_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                        257.148 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     32S 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RMM 
_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 
32S N   N   N  0 1 N N N 23.385 36.512 27.790 1.647  0.963  1.070  N   32S 1  
32S CA  CA  C  0 1 N N S 23.471 35.125 28.295 2.400  -0.147 0.470  CA  32S 2  
32S CB  CB  C  0 1 N N N 23.683 34.155 27.124 1.669  -0.643 -0.779 CB  32S 3  
32S CG  CG  C  0 1 Y N N 22.439 33.868 26.333 0.340  -1.233 -0.382 CG  32S 4  
32S CD2 CD2 C  0 1 Y N N 21.367 33.009 26.716 -0.843 -0.537 -0.190 CD2 32S 5  
32S CE2 CE2 C  0 1 Y N N 20.437 33.003 25.693 -1.842 -1.411 0.165  CE2 32S 6  
32S SEL SEL SE 0 0 Y N N 20.773 31.906 28.078 -1.748 1.216  -0.202 SEL 32S 7  
32S CD1 CD1 C  0 1 Y N N 22.113 34.349 25.104 0.079  -2.539 -0.153 CD1 32S 8  
32S NE1 NE1 N  0 1 Y N N 20.900 33.829 24.706 -1.231 -2.665 0.183  NE1 32S 9  
32S CZ2 CZ2 C  0 1 Y N N 19.285 32.247 25.785 -3.177 -0.878 0.416  CZ2 32S 10 
32S CZ3 CZ3 C  0 1 Y N N 19.243 31.556 27.018 -3.481 0.411  0.320  CZ3 32S 11 
32S C   C   C  0 1 N N N 24.592 34.919 29.320 3.778  0.330  0.089  C   32S 12 
32S O   O   O  0 1 N N N 24.411 34.211 30.318 3.992  1.511  -0.049 O   32S 13 
32S OXT OXT O  0 1 N Y N ?      ?      ?      4.768  -0.557 -0.097 OXT 32S 14 
32S H   H   H  0 1 N N N 23.366 37.148 28.562 1.556  1.730  0.421  H   32S 15 
32S HN2 HN2 H  0 1 N N N 24.181 36.708 27.217 0.742  0.653  1.392  HN2 32S 16 
32S HA  HA  H  0 1 N N N 22.518 34.923 28.807 2.483  -0.961 1.190  HA  32S 17 
32S HB1 HB1 H  0 1 N N N 24.422 34.602 26.443 1.507  0.191  -1.461 HB1 32S 18 
32S HB2 HB2 H  0 1 N N N 24.015 33.199 27.556 2.271  -1.405 -1.274 HB2 32S 19 
32S HD1 HD1 H  0 1 N N N 22.714 35.035 24.526 0.793  -3.347 -0.224 HD1 32S 20 
32S HE1 HE1 H  0 1 N N N 20.437 34.023 23.841 -1.675 -3.500 0.399  HE1 32S 21 
32S HZ2 HZ2 H  0 1 N N N 18.523 32.191 25.022 -3.960 -1.569 0.695  HZ2 32S 22 
32S HZ3 HZ3 H  0 1 N N N 18.435 30.906 27.319 -4.431 0.897  0.484  HZ3 32S 23 
32S HXT HXT H  0 1 N Y N ?      ?      ?      5.634  -0.204 -0.340 HXT 32S 24 
# 
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 
32S N   CA  SING N N 1  
32S N   H   SING N N 2  
32S N   HN2 SING N N 3  
32S CA  CB  SING N N 4  
32S CA  C   SING N N 5  
32S CA  HA  SING N N 6  
32S CB  CG  SING N N 7  
32S CB  HB1 SING N N 8  
32S CB  HB2 SING N N 9  
32S CG  CD2 SING Y N 10 
32S CG  CD1 DOUB Y N 11 
32S CD2 CE2 DOUB Y N 12 
32S CD2 SEL SING Y N 13 
32S CE2 NE1 SING Y N 14 
32S CE2 CZ2 SING Y N 15 
32S SEL CZ3 SING Y N 16 
32S CD1 NE1 SING Y N 17 
32S CD1 HD1 SING N N 18 
32S NE1 HE1 SING N N 19 
32S CZ2 CZ3 DOUB Y N 20 
32S CZ2 HZ2 SING N N 21 
32S CZ3 HZ3 SING N N 22 
32S C   O   DOUB N N 23 
32S C   OXT SING N N 24 
32S OXT HXT 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 
32S SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1[se]ccc1nc2"                                                                               
32S InChI            InChI                1.02b "InChI=1/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1/f/h12H" 
32S InChIKey         InChI                1.02b RKIAGDNYTCWCNV-RLVKBXOXDA                                                                                  
32S SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O"                                                                       
32S SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2cc[se]c12)C(O)=O"                                                                         
32S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[se]c2c1[nH]cc2C[C@@H](C(=O)O)N"                                                                       
32S SMILES           "OpenEye OEToolkits" 1.5.0 "c1c[se]c2c1[nH]cc2CC(C(=O)O)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 
32S "SYSTEMATIC NAME" ACDLabs              10.04 "3-(4H-selenopheno[3,2-b]pyrrol-6-yl)-L-alanine"                  
32S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4H-selenopheno[2,3-d]pyrrol-6-yl)propanoic acid" 
# 
