data_5OT
# 
_chem_comp.id                                    5OT 
_chem_comp.name                                  "1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 I N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-30 
_chem_comp.pdbx_modified_date                    2016-11-04 
_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                        433.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5OT 
_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        5EIJ 
_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 
5OT CAP C1  C 0 1 Y N N -0.937 8.275  12.775 2.522  -0.858 0.263  CAP 5OT 1  
5OT CAO C2  C 0 1 Y N N -0.002 8.905  13.587 3.766  -0.433 -0.163 CAO 5OT 2  
5OT IAQ I1  I 0 1 N N N 1.809  9.598  12.750 4.367  1.546  0.173  IAQ 5OT 3  
5OT CAN C3  C 0 1 Y N N -0.233 9.099  14.940 4.615  -1.313 -0.810 CAN 5OT 4  
5OT CAM C4  C 0 1 Y N N -1.412 8.647  15.492 4.221  -2.619 -1.034 CAM 5OT 5  
5OT CAL C5  C 0 1 Y N N -2.340 8.007  14.684 2.979  -3.050 -0.611 CAL 5OT 6  
5OT CAK C6  C 0 1 Y N N -2.119 7.822  13.327 2.125  -2.170 0.040  CAK 5OT 7  
5OT NAI N1  N 0 1 N N N -3.131 7.165  12.515 0.866  -2.603 0.469  NAI 5OT 8  
5OT CAH C7  C 0 1 N N N -4.214 6.530  13.252 -0.209 -1.803 0.323  CAH 5OT 9  
5OT SAJ S1  S 0 1 N N N -5.656 6.126  12.225 -0.063 -0.319 -0.520 SAJ 5OT 10 
5OT NAG N2  N 0 1 N N N -3.600 5.352  13.817 -1.398 -2.170 0.839  NAG 5OT 11 
5OT CAD C8  C 0 1 Y N N -4.272 4.335  14.579 -2.538 -1.400 0.586  CAD 5OT 12 
5OT CAC C9  C 0 1 Y N N -5.597 4.406  14.970 -2.757 -0.877 -0.681 CAC 5OT 13 
5OT CAB C10 C 0 1 Y N N -6.127 3.362  15.709 -3.884 -0.117 -0.928 CAB 5OT 14 
5OT CAA C11 C 0 1 Y N N -5.315 2.288  16.041 -4.793 0.123  0.086  CAA 5OT 15 
5OT SAR S2  S 0 1 N N N -5.941 0.885  16.992 -6.230 1.092  -0.233 SAR 5OT 16 
5OT OAS O1  O 0 1 N N N -5.354 1.029  18.500 -6.646 1.617  1.020  OAS 5OT 17 
5OT OAT O2  O 0 1 N N N -7.559 0.948  16.895 -5.922 1.909  -1.354 OAT 5OT 18 
5OT NAU N3  N 0 1 N N N -5.338 -0.529 16.250 -7.423 0.054  -0.725 NAU 5OT 19 
5OT CAF C12 C 0 1 Y N N -4.003 2.233  15.650 -4.579 -0.397 1.349  CAF 5OT 20 
5OT CAE C13 C 0 1 Y N N -3.486 3.262  14.910 -3.457 -1.163 1.600  CAE 5OT 21 
5OT H1  H1  H 0 1 N N N -0.741 8.141  11.721 1.861  -0.172 0.772  H1  5OT 22 
5OT H2  H2  H 0 1 N N N 0.502  9.598  15.554 5.587  -0.978 -1.142 H2  5OT 23 
5OT H3  H3  H 0 1 N N N -1.611 8.790  16.544 4.886  -3.304 -1.539 H3  5OT 24 
5OT H4  H4  H 0 1 N N N -3.258 7.644  15.122 2.672  -4.071 -0.787 H4  5OT 25 
5OT H5  H5  H 0 1 N N N -3.086 7.150  11.516 0.766  -3.480 0.872  H5  5OT 26 
5OT H8  H8  H 0 1 N N N -2.619 5.233  13.665 -1.464 -2.968 1.387  H8  5OT 27 
5OT H9  H9  H 0 1 N N N -6.205 5.258  14.704 -2.047 -1.063 -1.473 H9  5OT 28 
5OT H10 H10 H 0 1 N N N -7.160 3.384  16.023 -4.055 0.291  -1.913 H10 5OT 29 
5OT H11 H11 H 0 1 N N N -5.663 -1.332 16.749 -8.352 0.262  -0.541 H11 5OT 30 
5OT H12 H12 H 0 1 N N N -5.659 -0.572 15.304 -7.192 -0.761 -1.197 H12 5OT 31 
5OT H13 H13 H 0 1 N N N -3.385 1.390  15.922 -5.291 -0.208 2.138  H13 5OT 32 
5OT H14 H14 H 0 1 N N N -2.456 3.228  14.586 -3.292 -1.573 2.586  H14 5OT 33 
# 
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 
5OT SAJ CAH DOUB N N 1  
5OT NAI CAH SING N N 2  
5OT NAI CAK SING N N 3  
5OT IAQ CAO SING N N 4  
5OT CAP CAK DOUB Y N 5  
5OT CAP CAO SING Y N 6  
5OT CAH NAG SING N N 7  
5OT CAK CAL SING Y N 8  
5OT CAO CAN DOUB Y N 9  
5OT NAG CAD SING N N 10 
5OT CAD CAE DOUB Y N 11 
5OT CAD CAC SING Y N 12 
5OT CAL CAM DOUB Y N 13 
5OT CAE CAF SING Y N 14 
5OT CAN CAM SING Y N 15 
5OT CAC CAB DOUB Y N 16 
5OT CAF CAA DOUB Y N 17 
5OT CAB CAA SING Y N 18 
5OT CAA SAR SING N N 19 
5OT NAU SAR SING N N 20 
5OT OAT SAR DOUB N N 21 
5OT SAR OAS DOUB N N 22 
5OT CAP H1  SING N N 23 
5OT CAN H2  SING N N 24 
5OT CAM H3  SING N N 25 
5OT CAL H4  SING N N 26 
5OT NAI H5  SING N N 27 
5OT NAG H8  SING N N 28 
5OT CAC H9  SING N N 29 
5OT CAB H10 SING N N 30 
5OT NAU H11 SING N N 31 
5OT NAU H12 SING N N 32 
5OT CAF H13 SING N N 33 
5OT CAE H14 SING N N 34 
# 
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 
5OT InChI            InChI                1.03  "InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)" 
5OT InChIKey         InChI                1.03  JXJJQOHWSVYHLS-UHFFFAOYSA-N                                                                                           
5OT SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1"                                                                            
5OT SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1"                                                                            
5OT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)I)NC(=S)Nc2ccc(cc2)S(=O)(=O)N"                                                                            
5OT SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)I)NC(=S)Nc2ccc(cc2)S(=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 
5OT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5OT "Create component" 2015-10-30 RCSB 
5OT "Initial release"  2016-11-09 RCSB 
# 
