data_ISA
# 
_chem_comp.id                                    ISA 
_chem_comp.name                                  "3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 I O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PD150606 
_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                        308.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ISA 
_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        1ALW 
_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 
ISA I   I   I 0 1 N N N -14.179 -35.190 59.643 -0.064 -0.126 -3.452 I   ISA 1  
ISA CZ  CZ  C 0 1 Y N N -15.261 -34.153 60.953 0.217  0.171  -1.397 CZ  ISA 2  
ISA CE1 CE1 C 0 1 Y N N -14.687 -33.814 62.193 -0.710 0.893  -0.669 CE1 ISA 3  
ISA CD1 CD1 C 0 1 Y N N -15.422 -33.191 63.157 -0.523 1.090  0.685  CD1 ISA 4  
ISA CE2 CE2 C 0 1 Y N N -16.547 -33.864 60.682 1.332  -0.354 -0.769 CE2 ISA 5  
ISA CD2 CD2 C 0 1 Y N N -17.316 -33.232 61.666 1.520  -0.152 0.585  CD2 ISA 6  
ISA CG  CG  C 0 1 Y N N -16.770 -32.881 62.927 0.590  0.565  1.313  CG  ISA 7  
ISA C4  C4  C 0 1 N N N -17.572 -32.176 63.955 0.793  0.779  2.791  C4  ISA 8  
ISA C3  C3  C 0 1 N N S -18.238 -33.067 65.114 0.133  -0.361 3.567  C3  ISA 9  
ISA S3  S3  S 0 1 N N N -17.722 -32.577 66.758 -1.642 -0.394 3.200  S3  ISA 10 
ISA C2  C2  C 0 1 N N N -18.163 -34.506 64.880 0.337  -0.146 5.045  C2  ISA 11 
ISA O3  O3  O 0 1 N N N -17.461 -35.184 65.683 0.430  0.974  5.485  O3  ISA 12 
ISA O2  O2  O 0 1 N N N -18.858 -35.000 63.927 0.414  -1.200 5.872  O2  ISA 13 
ISA HE1 HE1 H 0 1 N N N -13.631 -34.043 62.415 -1.580 1.303  -1.160 HE1 ISA 14 
ISA HD1 HD1 H 0 1 N N N -14.931 -32.940 64.112 -1.247 1.654  1.254  HD1 ISA 15 
ISA HE2 HE2 H 0 1 N N N -16.954 -34.134 59.693 2.056  -0.918 -1.337 HE2 ISA 16 
ISA HD2 HD2 H 0 1 N N N -18.372 -33.006 61.443 2.390  -0.562 1.075  HD2 ISA 17 
ISA H41 1H4 H 0 1 N N N -16.954 -31.371 64.417 0.343  1.727  3.085  H41 ISA 18 
ISA H42 2H4 H 0 1 N N N -18.363 -31.570 63.454 1.861  0.800  3.011  H42 ISA 19 
ISA H3  H3  H 0 1 N N N -19.328 -32.839 65.062 0.583  -1.309 3.273  H3  ISA 20 
ISA HS3 HS3 H 0 1 N N N -18.115 -33.103 67.443 -1.992 0.831  3.627  HS3 ISA 21 
ISA HO2 HO2 H 0 1 N N N -18.809 -35.936 63.774 0.545  -1.062 6.820  HO2 ISA 22 
# 
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 
ISA I   CZ  SING N N 1  
ISA CZ  CE1 DOUB Y N 2  
ISA CZ  CE2 SING Y N 3  
ISA CE1 CD1 SING Y N 4  
ISA CE1 HE1 SING N N 5  
ISA CD1 CG  DOUB Y N 6  
ISA CD1 HD1 SING N N 7  
ISA CE2 CD2 DOUB Y N 8  
ISA CE2 HE2 SING N N 9  
ISA CD2 CG  SING Y N 10 
ISA CD2 HD2 SING N N 11 
ISA CG  C4  SING N N 12 
ISA C4  C3  SING N N 13 
ISA C4  H41 SING N N 14 
ISA C4  H42 SING N N 15 
ISA C3  S3  SING N N 16 
ISA C3  C2  SING N N 17 
ISA C3  H3  SING N N 18 
ISA S3  HS3 SING N N 19 
ISA C2  O3  DOUB N N 20 
ISA C2  O2  SING N N 21 
ISA O2  HO2 SING N N 22 
# 
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 
ISA SMILES           ACDLabs              10.04 Ic1ccc(cc1)CC(S)C(=O)O                                                                      
ISA InChI            InChI                1.02b InChI=1/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1/f/h11H 
ISA InChIKey         InChI                1.02b MXQYDIIKDPMYMF-KMJKUPBBDV                                                                   
ISA SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@@H](S)Cc1ccc(I)cc1                                                                 
ISA SMILES           CACTVS               3.341 OC(=O)[CH](S)Cc1ccc(I)cc1                                                                   
ISA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)S)I                                                                 
ISA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(C(=O)O)S)I                                                                      
# 
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 
ISA "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid"  
ISA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-(4-iodophenyl)-2-sulfanyl-propanoic acid" 
# 
