data_IK1
# 
_chem_comp.id                                    IK1 
_chem_comp.name                                  5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-22 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        261.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IK1 
_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        3ZON 
_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 
IK1 NAA  NAA  N 0 1 N N N 17.883 24.354 6.103  4.477  2.029  -0.001 NAA  IK1 1  
IK1 NAB  NAB  N 0 1 N N N 12.736 22.823 2.756  1.318  -3.649 -0.000 NAB  IK1 2  
IK1 OAC  OAC  O 0 1 N N N 16.451 23.514 7.596  2.322  2.564  0.000  OAC  IK1 3  
IK1 OAD  OAD  O 0 1 N N N 14.872 23.326 3.210  3.066  -2.278 -0.001 OAD  IK1 4  
IK1 CAG  CAG  C 0 1 Y N N 10.389 22.723 9.966  -4.378 1.559  -0.000 CAG  IK1 5  
IK1 CAF  CAF  C 0 1 Y N N 8.982  22.054 8.133  -4.707 -0.818 -0.001 CAF  IK1 6  
IK1 CAI  CAI  C 0 1 Y N N 11.424 22.974 9.083  -3.010 1.376  0.000  CAI  IK1 7  
IK1 CAH  CAH  C 0 1 Y N N 10.015 22.314 7.246  -3.342 -1.015 -0.000 CAH  IK1 8  
IK1 CAJ  CAJ  C 0 1 Y N N 12.266 22.910 5.544  -0.409 -1.313 0.001  CAJ  IK1 9  
IK1 NAK  NAK  N 0 1 N N N 15.702 23.909 5.505  2.808  0.397  -0.000 NAK  IK1 10 
IK1 SAL  SAL  S 0 1 Y N N 13.783 23.425 7.362  0.176  1.169  0.000  SAL  IK1 11 
IK1 CAM  CAM  C 0 1 N N N 16.659 23.937 6.464  3.171  1.695  -0.000 CAM  IK1 12 
IK1 CAN  CAN  C 0 1 N N N 13.713 23.164 3.604  1.857  -2.414 -0.000 CAN  IK1 13 
IK1 CAO  CAO  C 0 1 Y N N 9.163  22.266 9.496  -5.225 0.465  -0.001 CAO  IK1 14 
IK1 CAP  CAP  C 0 1 Y N N 11.258 22.772 7.706  -2.482 0.084  0.001  CAP  IK1 15 
IK1 CAQ  CAQ  C 0 1 Y N N 12.280 23.018 6.874  -1.018 -0.119 0.001  CAQ  IK1 16 
IK1 CAR  CAR  C 0 1 Y N N 13.455 23.206 4.943  0.986  -1.234 0.001  CAR  IK1 17 
IK1 CAS  CAS  C 0 1 Y N N 14.446 23.534 5.807  1.466  0.054  0.000  CAS  IK1 18 
IK1 HAA1 HAA1 H 0 0 N N N 18.636 24.321 6.760  4.739  2.963  -0.001 HAA1 IK1 19 
IK1 HAA2 HAA2 H 0 0 N N N 18.041 24.697 5.177  5.155  1.335  0.003  HAA2 IK1 20 
IK1 HAB1 HAB1 H 0 0 N N N 12.939 22.695 1.785  1.893  -4.430 -0.001 HAB1 IK1 21 
IK1 HAB2 HAB2 H 0 0 N N N 11.803 22.696 3.093  0.354  -3.757 0.000  HAB2 IK1 22 
IK1 HAF  HAF  H 0 1 N N N 8.035  21.686 7.765  -5.374 -1.668 -0.002 HAF  IK1 23 
IK1 HAH  HAH  H 0 1 N N N 9.861  22.162 6.188  -2.940 -2.017 0.000  HAH  IK1 24 
IK1 HAO  HAO  H 0 1 N N N 8.354  22.076 10.186 -6.294 0.613  -0.002 HAO  IK1 25 
IK1 HAG  HAG  H 0 1 N N N 10.534 22.883 11.024 -4.788 2.558  0.004  HAG  IK1 26 
IK1 HAI  HAI  H 0 1 N N N 12.372 23.330 9.459  -2.350 2.231  0.001  HAI  IK1 27 
IK1 HAJ  HAJ  H 0 1 N N N 11.388 22.613 4.990  -0.947 -2.250 0.005  HAJ  IK1 28 
IK1 HAK  HAK  H 0 1 N N N 15.931 24.169 4.567  3.486  -0.297 -0.001 HAK  IK1 29 
# 
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 
IK1 NAA CAM  SING N N 1  
IK1 NAB CAN  SING N N 2  
IK1 OAC CAM  DOUB N N 3  
IK1 OAD CAN  DOUB N N 4  
IK1 CAF CAH  DOUB Y N 5  
IK1 CAF CAO  SING Y N 6  
IK1 CAG CAI  SING Y N 7  
IK1 CAG CAO  DOUB Y N 8  
IK1 CAH CAP  SING Y N 9  
IK1 CAI CAP  DOUB Y N 10 
IK1 CAJ CAQ  DOUB Y N 11 
IK1 CAJ CAR  SING Y N 12 
IK1 NAK CAM  SING N N 13 
IK1 NAK CAS  SING N N 14 
IK1 SAL CAQ  SING Y N 15 
IK1 SAL CAS  SING Y N 16 
IK1 CAN CAR  SING N N 17 
IK1 CAP CAQ  SING N N 18 
IK1 CAR CAS  DOUB Y N 19 
IK1 NAA HAA1 SING N N 20 
IK1 NAA HAA2 SING N N 21 
IK1 NAB HAB1 SING N N 22 
IK1 NAB HAB2 SING N N 23 
IK1 CAF HAF  SING N N 24 
IK1 CAH HAH  SING N N 25 
IK1 CAO HAO  SING N N 26 
IK1 CAG HAG  SING N N 27 
IK1 CAI HAI  SING N N 28 
IK1 CAJ HAJ  SING N N 29 
IK1 NAK HAK  SING N N 30 
# 
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 
IK1 SMILES           ACDLabs              12.01 "O=C(Nc1sc(cc1C(=O)N)c2ccccc2)N"                                                                       
IK1 InChI            InChI                1.03  "InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)" 
IK1 InChIKey         InChI                1.03  PSVUSJKZJQMCSP-UHFFFAOYSA-N                                                                            
IK1 SMILES_CANONICAL CACTVS               3.385 "NC(=O)Nc1sc(cc1C(N)=O)c2ccccc2"                                                                       
IK1 SMILES           CACTVS               3.385 "NC(=O)Nc1sc(cc1C(N)=O)c2ccccc2"                                                                       
IK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N"                                                                   
IK1 SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=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 
IK1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(carbamoylamino)-5-phenylthiophene-3-carboxamide"      
IK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(aminocarbonylamino)-5-phenyl-thiophene-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IK1 "Create component"  2013-02-22 EBI  
IK1 "Initial release"   2013-04-10 RCSB 
IK1 "Modify descriptor" 2014-09-05 RCSB 
# 
