data_3SU
# 
_chem_comp.id                                    3SU 
_chem_comp.name                                  "(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 Br N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-21 
_chem_comp.pdbx_modified_date                    2015-08-28 
_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                        298.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3SU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4WQ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
3SU OAM O1  O  0 1 N N N 4.487  9.137 35.234 -6.070 0.562  0.519  OAM 3SU 1  
3SU CAL C1  C  0 1 N N N 5.184  8.602 34.358 -4.921 0.997  -0.040 CAL 3SU 2  
3SU OAN O2  O  0 1 N N N 4.660  8.246 33.286 -4.896 2.060  -0.630 OAN 3SU 3  
3SU CAJ C2  C  0 1 N N N 6.666  8.343 34.633 -3.706 0.190  0.065  CAJ 3SU 4  
3SU SAP S1  S  0 1 N N N 7.258  8.917 36.115 -3.742 -1.350 0.920  SAP 3SU 5  
3SU CAI C3  C  0 1 N N N 7.565  7.791 33.505 -2.550 0.627  -0.497 CAI 3SU 6  
3SU CAH C4  C  0 1 Y N N 8.852  7.414 33.648 -1.380 -0.254 -0.547 CAH 3SU 7  
3SU CAE C5  C  0 1 Y N N 9.477  6.676 32.703 0.025  0.131  -0.314 CAE 3SU 8  
3SU CAD C6  C  0 1 Y N N 9.106  6.227 31.497 0.659  1.331  -0.002 CAD 3SU 9  
3SU CAC C7  C  0 1 Y N N 10.005 5.513 30.666 2.028  1.359  0.154  CAC 3SU 10 
3SU CAB C8  C  0 1 Y N N 11.243 5.318 31.161 2.774  0.198  0.003  CAB 3SU 11 
3SU BR  BR1 BR 0 0 N N N 12.440 4.243 30.344 4.651  0.256  0.221  BR  3SU 12 
3SU CAG C9  C  0 1 Y N N 11.573 5.773 32.434 2.158  -0.997 -0.306 CAG 3SU 13 
3SU CAF C10 C  0 1 Y N N 10.727 6.493 33.154 0.778  -1.045 -0.468 CAF 3SU 14 
3SU NAA N1  N  0 1 Y N N 10.850 7.048 34.373 -0.101 -2.064 -0.770 NAA 3SU 15 
3SU CAK C11 C  0 1 Y N N 9.674  7.611 34.696 -1.376 -1.593 -0.811 CAK 3SU 16 
3SU H1  H1  H  0 1 N N N 3.589  9.199 34.931 -6.819 1.163  0.398  H1  3SU 17 
3SU H2  H2  H  0 1 N N N 7.128  7.699 32.522 -2.492 1.625  -0.908 H2  3SU 18 
3SU H4  H4  H  0 1 N N N 8.100  6.413 31.150 0.081  2.235  0.116  H4  3SU 19 
3SU H5  H5  H  0 1 N N N 9.715  5.146 29.692 2.522  2.288  0.396  H5  3SU 20 
3SU H6  H6  H  0 1 N N N 12.543 5.533 32.844 2.748  -1.895 -0.421 H6  3SU 21 
3SU H7  H7  H  0 1 N N N 11.674 7.042 34.940 0.154  -2.987 -0.929 H7  3SU 22 
3SU H8  H8  H  0 1 N N N 9.435  8.122 35.617 -2.253 -2.188 -1.022 H8  3SU 23 
3SU H9  H9  H  0 1 N N N 6.165  9.267 36.725 -2.451 -1.727 0.921  H9  3SU 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 
3SU BR  CAB SING N N 1  
3SU CAC CAB DOUB Y N 2  
3SU CAC CAD SING Y N 3  
3SU CAB CAG SING Y N 4  
3SU CAD CAE DOUB Y N 5  
3SU CAG CAF DOUB Y N 6  
3SU CAE CAF SING Y N 7  
3SU CAE CAH SING Y N 8  
3SU CAF NAA SING Y N 9  
3SU OAN CAL DOUB N N 10 
3SU CAI CAH SING N N 11 
3SU CAI CAJ DOUB N Z 12 
3SU CAH CAK DOUB Y N 13 
3SU CAL CAJ SING N N 14 
3SU CAL OAM SING N N 15 
3SU NAA CAK SING Y N 16 
3SU CAJ SAP SING N N 17 
3SU OAM H1  SING N N 18 
3SU CAI H2  SING N N 19 
3SU CAD H4  SING N N 20 
3SU CAC H5  SING N N 21 
3SU CAG H6  SING N N 22 
3SU NAA H7  SING N N 23 
3SU CAK H8  SING N N 24 
3SU SAP H9  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 
3SU SMILES           ACDLabs              12.01 "O=C(O)C(\S)=C\c2c1ccc(Br)cc1nc2"                                                               
3SU InChI            InChI                1.03  "InChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3-" 
3SU InChIKey         InChI                1.03  BTHAZQKLFQMXOX-KMKOMSMNSA-N                                                                     
3SU SMILES_CANONICAL CACTVS               3.385 "OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12"                                                            
3SU SMILES           CACTVS               3.385 "OC(=O)C(S)=Cc1c[nH]c2cc(Br)ccc12"                                                              
3SU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Br)[nH]cc2/C=C(/C(=O)O)\S"                                                           
3SU SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Br)[nH]cc2C=C(C(=O)O)S"                                                              
# 
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 
3SU "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid"    
3SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(Z)-3-(6-bromanyl-1H-indol-3-yl)-2-sulfanyl-prop-2-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3SU "Create component" 2014-10-21 EBI  
3SU "Initial release"  2015-09-02 RCSB 
# 
