data_IW3
# 
_chem_comp.id                                    IW3 
_chem_comp.name                                  "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Br2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-08-12 
_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                        369.051 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IW3 
_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        3IMT 
_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 
IW3 NAA  NAA  N  0 1 N N N -0.340 -0.257 -31.420 8.078  -0.641 0.004  NAA  IW3 1  
IW3 OAB  OAB  O  0 1 N N N 0.151  0.251  -19.794 -3.853 0.372  -0.016 OAB  IW3 2  
IW3 BRAC BRAC BR 0 0 N N N 0.249  2.849  -21.453 -3.283 -2.620 -0.001 BRAC IW3 3  
IW3 BRAD BRAD BR 0 0 N N N -0.072 -2.746 -20.532 -2.255 2.966  -0.002 BRAD IW3 4  
IW3 CAE  CAE  C  0 1 N N N 0.281  0.491  -26.034 2.530  0.380  -0.001 CAE  IW3 5  
IW3 CAF  CAF  C  0 1 N N N -0.088 -0.572 -25.234 1.659  -0.642 -0.002 CAF  IW3 6  
IW3 CAG  CAG  C  0 1 Y N N 0.681  0.916  -29.649 6.241  0.923  0.005  CAG  IW3 7  
IW3 CAH  CAH  C  0 1 Y N N -0.891 -0.866 -29.201 5.805  -1.449 -0.005 CAH  IW3 8  
IW3 CAI  CAI  C  0 1 Y N N 0.851  1.120  -28.283 4.888  1.176  0.002  CAI  IW3 9  
IW3 CAJ  CAJ  C  0 1 Y N N -0.722 -0.665 -27.839 4.450  -1.203 0.004  CAJ  IW3 10 
IW3 CAK  CAK  C  0 1 Y N N 0.070  0.887  -23.391 -0.698 -1.438 -0.005 CAK  IW3 11 
IW3 CAL  CAL  C  0 1 Y N N -0.061 -1.470 -23.008 -0.260 0.941  -0.006 CAL  IW3 12 
IW3 CAM  CAM  C  0 1 Y N N -0.227 -0.076 -30.142 6.705  -0.389 0.002  CAM  IW3 13 
IW3 CAN  CAN  C  0 1 Y N N 0.093  0.033  -21.136 -2.516 0.126  -0.014 CAN  IW3 14 
IW3 CAO  CAO  C  0 1 Y N N 0.126  1.085  -22.031 -2.053 -1.184 -0.007 CAO  IW3 15 
IW3 CAP  CAP  C  0 1 Y N N 0.000  -1.247 -21.647 -1.617 1.185  -0.008 CAP  IW3 16 
IW3 CAQ  CAQ  C  0 1 Y N N 0.149  0.319  -27.394 3.979  0.113  0.002  CAQ  IW3 17 
IW3 CAR  CAR  C  0 1 Y N N -0.020 -0.397 -23.872 0.210  -0.376 -0.004 CAR  IW3 18 
IW3 HNAA HNAA H  0 0 N N N -1.009 -0.979 -31.597 8.707  0.097  0.009  HNAA IW3 19 
IW3 HNAB HNAB H  0 0 N N N -0.645 0.592  -31.851 8.403  -1.555 0.006  HNAB IW3 20 
IW3 HOAB HOAB H  0 0 N N N 0.117  -0.581 -19.336 -4.240 0.448  0.866  HOAB IW3 21 
IW3 HAE  HAE  H  0 1 N N N 0.655  1.413  -25.614 2.169  1.398  -0.003 HAE  IW3 22 
IW3 HAF  HAF  H  0 1 N N N -0.418 -1.507 -25.662 2.021  -1.660 -0.000 HAF  IW3 23 
IW3 HAG  HAG  H  0 1 N N N 1.243  1.516  -30.349 6.944  1.743  0.006  HAG  IW3 24 
IW3 HAH  HAH  H  0 1 N N N -1.551 -1.651 -29.541 6.169  -2.465 -0.002 HAH  IW3 25 
IW3 HAI  HAI  H  0 1 N N N 1.518  1.889  -27.921 4.528  2.195  0.001  HAI  IW3 26 
IW3 HAJ  HAJ  H  0 1 N N N -1.265 -1.271 -27.129 3.751  -2.027 0.012  HAJ  IW3 27 
IW3 HAK  HAK  H  0 1 N N N 0.096  1.727  -24.070 -0.339 -2.457 0.001  HAK  IW3 28 
IW3 HAL  HAL  H  0 1 N N N -0.140 -2.476 -23.392 0.438  1.764  -0.001 HAL  IW3 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 
IW3 NAA CAM  SING N N 1  
IW3 NAA HNAA SING N N 2  
IW3 NAA HNAB SING N N 3  
IW3 CAN OAB  SING N N 4  
IW3 OAB HOAB SING N E 5  
IW3 CAO BRAC SING N N 6  
IW3 CAP BRAD SING N N 7  
IW3 CAQ CAE  SING N N 8  
IW3 CAE CAF  DOUB N N 9  
IW3 CAE HAE  SING N N 10 
IW3 CAF CAR  SING N N 11 
IW3 CAF HAF  SING N N 12 
IW3 CAM CAG  DOUB Y N 13 
IW3 CAG CAI  SING Y N 14 
IW3 CAG HAG  SING N N 15 
IW3 CAM CAH  SING Y N 16 
IW3 CAH CAJ  DOUB Y N 17 
IW3 CAH HAH  SING N N 18 
IW3 CAI CAQ  DOUB Y N 19 
IW3 CAI HAI  SING N N 20 
IW3 CAJ CAQ  SING Y N 21 
IW3 CAJ HAJ  SING N N 22 
IW3 CAR CAK  DOUB Y N 23 
IW3 CAK CAO  SING Y N 24 
IW3 CAK HAK  SING N N 25 
IW3 CAR CAL  SING Y N 26 
IW3 CAL CAP  DOUB Y N 27 
IW3 CAL HAL  SING N N 28 
IW3 CAO CAN  DOUB Y N 29 
IW3 CAP CAN  SING Y 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 
IW3 SMILES           ACDLabs              11.02 "Brc1cc(cc(Br)c1O)\C=C\c2ccc(N)cc2"                                                           
IW3 SMILES_CANONICAL CACTVS               3.352 "Nc1ccc(cc1)\C=C\c2cc(Br)c(O)c(Br)c2"                                                         
IW3 SMILES           CACTVS               3.352 "Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2"                                                           
IW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N"                                                         
IW3 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=Cc2cc(c(c(c2)Br)O)Br)N"                                                           
IW3 InChI            InChI                1.03  "InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+" 
IW3 InChIKey         InChI                1.03  AZVOHBNUGLEXNG-OWOJBTEDSA-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 
IW3 "SYSTEMATIC NAME" ACDLabs              11.02 "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol"  
IW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromo-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IW3 "Create component"     2009-08-12 RCSB 
IW3 "Modify aromatic_flag" 2011-06-04 RCSB 
IW3 "Modify descriptor"    2011-06-04 RCSB 
# 
