data_CIH
# 
_chem_comp.id                                    CIH 
_chem_comp.name                                  "(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-16 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        347.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CIH 
_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        3FJ6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
CIH CLAE CLAE CL 0 0 N N N -8.046  30.797 -3.590 3.207  -0.068 2.108  CLAE CIH 1  
CIH CAS  CAS  C  0 1 Y N N -8.929  31.156 -2.144 3.943  -0.480 0.591  CAS  CIH 2  
CIH CAJ  CAJ  C  0 1 Y N N -9.997  30.339 -1.774 5.290  -0.781 0.534  CAJ  CIH 3  
CIH CAH  CAH  C  0 1 Y N N -10.724 30.612 -0.614 5.878  -1.108 -0.674 CAH  CIH 4  
CIH CAI  CAI  C  0 1 Y N N -10.380 31.701 0.181  5.122  -1.136 -1.832 CAI  CIH 5  
CIH CAL  CAL  C  0 1 Y N N -9.313  32.525 -0.183 3.775  -0.837 -1.788 CAL  CIH 6  
CIH CAV  CAV  C  0 1 Y N N -8.553  32.242 -1.339 3.175  -0.512 -0.573 CAV  CIH 7  
CIH CAW  CAW  C  0 1 Y N N -7.532  33.162 -1.641 1.727  -0.196 -0.519 CAW  CIH 8  
CIH CAT  CAT  C  0 1 Y N N -6.432  33.409 -0.799 1.305  1.086  -0.167 CAT  CIH 9  
CIH CAN  CAN  C  0 1 Y N N -5.481  34.381 -1.126 -0.043 1.378  -0.118 CAN  CIH 10 
CIH CLAF CLAF CL 0 0 N N N -6.190  32.493 0.636  2.474  2.314  0.208  CLAF CIH 11 
CIH CAM  CAM  C  0 1 Y N N -7.675  33.952 -2.784 0.786  -1.178 -0.824 CAM  CIH 12 
CIH CAK  CAK  C  0 1 Y N N -6.733  34.927 -3.112 -0.559 -0.882 -0.774 CAK  CIH 13 
CIH CAU  CAU  C  0 1 Y N N -5.627  35.142 -2.290 -0.979 0.395  -0.418 CAU  CIH 14 
CIH NAO  NAO  N  0 1 N N N -4.816  36.129 -2.645 -2.343 0.692  -0.367 NAO  CIH 15 
CIH CAQ  CAQ  C  0 1 N N N -4.309  37.001 -1.760 -3.226 -0.254 0.011  CAQ  CIH 16 
CIH OAC  OAC  O  0 1 N N N -4.441  36.932 -0.533 -2.828 -1.335 0.401  OAC  CIH 17 
CIH CAR  CAR  C  0 1 N N N -3.470  38.121 -2.353 -4.668 0.022  -0.047 CAR  CIH 18 
CIH CAG  CAG  C  0 1 N N N -2.860  39.063 -1.471 -5.137 1.295  -0.505 CAG  CIH 19 
CIH NAA  NAA  N  0 1 N N N -2.363  39.825 -0.750 -5.508 2.305  -0.869 NAA  CIH 20 
CIH CAP  CAP  C  0 1 N N N -3.304  38.227 -3.855 -5.561 -0.935 0.336  CAP  CIH 21 
CIH CAB  CAB  C  0 1 N N N -2.449  39.334 -4.470 -7.040 -0.653 0.277  CAB  CIH 22 
CIH OAD  OAD  O  0 1 N N N -3.903  37.282 -4.639 -5.121 -2.130 0.767  OAD  CIH 23 
CIH HAJ  HAJ  H  0 1 N N N -10.263 29.491 -2.388 5.885  -0.760 1.435  HAJ  CIH 24 
CIH HAH  HAH  H  0 1 N N N -11.553 29.979 -0.334 6.931  -1.342 -0.714 HAH  CIH 25 
CIH HAI  HAI  H  0 1 N N N -10.939 31.909 1.081  5.587  -1.391 -2.773 HAI  CIH 26 
CIH HAL  HAL  H  0 1 N N N -9.067  33.384 0.423  3.186  -0.859 -2.693 HAL  CIH 27 
CIH HAN  HAN  H  0 1 N N N -4.632  34.544 -0.478 -0.371 2.370  0.154  HAN  CIH 28 
CIH HAM  HAM  H  0 1 N N N -8.531  33.805 -3.426 1.111  -2.170 -1.101 HAM  CIH 29 
CIH HAK  HAK  H  0 1 N N N -6.861  35.518 -4.007 -1.288 -1.642 -1.011 HAK  CIH 30 
CIH HNAO HNAO H  0 0 N N N -4.573  36.227 -3.610 -2.656 1.580  -0.605 HNAO CIH 31 
CIH HAB  HAB  H  0 1 N N N -2.244  40.104 -3.711 -7.426 -0.942 -0.700 HAB  CIH 32 
CIH HABA HABA H  0 0 N N N -1.500  38.908 -4.827 -7.550 -1.224 1.054  HABA CIH 33 
CIH HABB HABB H  0 0 N N N -2.989  39.787 -5.315 -7.213 0.412  0.436  HABB CIH 34 
CIH HOAD HOAD H  0 0 N N N -4.042  37.634 -5.510 -5.792 -2.776 1.028  HOAD CIH 35 
# 
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 
CIH CLAE CAS  SING N N 1  
CIH CAS  CAJ  DOUB Y N 2  
CIH CAS  CAV  SING Y N 3  
CIH CAJ  CAH  SING Y N 4  
CIH CAH  CAI  DOUB Y N 5  
CIH CAI  CAL  SING Y N 6  
CIH CAL  CAV  DOUB Y N 7  
CIH CAV  CAW  SING Y N 8  
CIH CAW  CAT  DOUB Y N 9  
CIH CAW  CAM  SING Y N 10 
CIH CAT  CAN  SING Y N 11 
CIH CAT  CLAF SING N N 12 
CIH CAN  CAU  DOUB Y N 13 
CIH CAM  CAK  DOUB Y N 14 
CIH CAK  CAU  SING Y N 15 
CIH CAU  NAO  SING N N 16 
CIH NAO  CAQ  SING N N 17 
CIH CAQ  OAC  DOUB N N 18 
CIH CAQ  CAR  SING N N 19 
CIH CAR  CAG  SING N N 20 
CIH CAR  CAP  DOUB N N 21 
CIH CAG  NAA  TRIP N N 22 
CIH CAP  CAB  SING N N 23 
CIH CAP  OAD  SING N N 24 
CIH CAJ  HAJ  SING N N 25 
CIH CAH  HAH  SING N N 26 
CIH CAI  HAI  SING N N 27 
CIH CAL  HAL  SING N N 28 
CIH CAN  HAN  SING N Z 29 
CIH CAM  HAM  SING N N 30 
CIH CAK  HAK  SING N N 31 
CIH NAO  HNAO SING N N 32 
CIH CAB  HAB  SING N N 33 
CIH CAB  HABA SING N N 34 
CIH CAB  HABB SING N N 35 
CIH OAD  HOAD SING N N 36 
# 
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 
CIH SMILES           ACDLabs              10.04 "Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(/C#N)=C(\O)C"                                                                             
CIH SMILES_CANONICAL CACTVS               3.341 "C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl"                                                                             
CIH SMILES           CACTVS               3.341 "CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl"                                                                               
CIH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)/O"                                                                           
CIH SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O"                                                                               
CIH InChI            InChI                1.03  "InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-" 
CIH InChIKey         InChI                1.03  DDSLONVJHZPSBB-UVTDQMKNSA-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 
CIH "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide"        
CIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CIH "Create component"     2008-12-16 PDBJ 
CIH "Modify aromatic_flag" 2011-06-04 RCSB 
CIH "Modify descriptor"    2011-06-04 RCSB 
# 
