data_DC4
# 
_chem_comp.id                                    DC4 
_chem_comp.name                                  2-CHLORODIBENZOFURAN 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H7 Cl O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-06 
_chem_comp.pdbx_modified_date                    2012-05-11 
_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                        202.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DC4 
_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        2YFL 
_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 
DC4 CAH CAH C  0 1 Y N N -16.284 -26.144 9.271  1.231  -0.786 -0.000 CAH  DC4 1  
DC4 CAN CAN C  0 1 Y N N -16.167 -27.257 10.097 0.034  -0.078 -0.000 CAN  DC4 2  
DC4 CAM CAM C  0 1 Y N N -15.523 -28.464 9.913  -1.388 -0.468 -0.000 CAM  DC4 3  
DC4 CAF CAF C  0 1 Y N N -14.787 -28.963 8.842  -2.056 -1.688 -0.000 CAF  DC4 4  
DC4 CAC CAC C  0 1 Y N N -14.244 -30.237 8.929  -3.435 -1.714 0.000  CAC  DC4 5  
DC4 CAB CAB C  0 1 Y N N -14.439 -30.991 10.079 -4.153 -0.528 -0.000 CAB  DC4 6  
DC4 CAE CAE C  0 1 Y N N -15.179 -30.494 11.147 -3.501 0.687  -0.000 CAE  DC4 7  
DC4 CAK CAK C  0 1 Y N N -15.723 -29.220 11.066 -2.112 0.733  -0.000 CAK  DC4 8  
DC4 OAI OAI O  0 1 Y N N -16.475 -28.488 11.940 -1.235 1.761  0.000  OAI  DC4 9  
DC4 CAL CAL C  0 1 Y N N -16.753 -27.280 11.362 0.043  1.324  0.000  CAL  DC4 10 
DC4 CAG CAG C  0 1 Y N N -17.470 -26.175 11.807 1.261  1.994  0.000  CAG  DC4 11 
DC4 CAD CAD C  0 1 Y N N -17.582 -25.060 10.979 2.442  1.283  -0.001 CAD  DC4 12 
DC4 CAJ CAJ C  0 1 Y N N -16.999 -25.037 9.713  2.431  -0.104 0.000  CAJ  DC4 13 
DC4 CL1 CL1 CL 0 0 N N N -17.143 -23.644 8.694  3.928  -0.983 0.000  CLAA DC4 14 
DC4 HAH HAH H  0 1 N N N -15.823 -26.140 8.294  1.222  -1.866 0.004  HAH  DC4 15 
DC4 HAF HAF H  0 1 N N N -14.640 -28.366 7.954  -1.497 -2.612 -0.001 HAF  DC4 16 
DC4 HAC HAC H  0 1 N N N -13.672 -30.640 8.106  -3.957 -2.659 0.000  HAC  DC4 17 
DC4 HAB HAB H  0 1 N N N -14.009 -31.980 10.145 -5.232 -0.556 -0.001 HAB  DC4 18 
DC4 HAE HAE H  0 1 N N N -15.329 -31.095 12.032 -4.070 1.605  -0.001 HAE  DC4 19 
DC4 HAG HAG H  0 1 N N N -17.934 -26.181 12.782 1.281  3.074  0.000  HAG  DC4 20 
DC4 HAD HAD H  0 1 N N N -18.131 -24.197 11.325 3.384  1.811  -0.001 HAD  DC4 21 
# 
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 
DC4 CAH CAN SING Y N 1  
DC4 CAH CAJ DOUB Y N 2  
DC4 CAN CAM SING Y N 3  
DC4 CAN CAL DOUB Y N 4  
DC4 CAM CAF SING Y N 5  
DC4 CAM CAK DOUB Y N 6  
DC4 CAF CAC DOUB Y N 7  
DC4 CAC CAB SING Y N 8  
DC4 CAB CAE DOUB Y N 9  
DC4 CAE CAK SING Y N 10 
DC4 CAK OAI SING Y N 11 
DC4 OAI CAL SING Y N 12 
DC4 CAL CAG SING Y N 13 
DC4 CAG CAD DOUB Y N 14 
DC4 CAD CAJ SING Y N 15 
DC4 CAJ CL1 SING N N 16 
DC4 CAH HAH SING N N 17 
DC4 CAF HAF SING N N 18 
DC4 CAC HAC SING N N 19 
DC4 CAB HAB SING N N 20 
DC4 CAE HAE SING N N 21 
DC4 CAG HAG SING N N 22 
DC4 CAD HAD SING N N 23 
# 
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 
DC4 SMILES           ACDLabs              12.01 Clc2cc1c3ccccc3oc1cc2                                              
DC4 SMILES_CANONICAL CACTVS               3.370 Clc1ccc2oc3ccccc3c2c1                                              
DC4 SMILES           CACTVS               3.370 Clc1ccc2oc3ccccc3c2c1                                              
DC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c3cc(ccc3o2)Cl"                                        
DC4 SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c3cc(ccc3o2)Cl"                                        
DC4 InChI            InChI                1.03  "InChI=1S/C12H7ClO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H" 
DC4 InChIKey         InChI                1.03  PRKTYWJFCODJOA-UHFFFAOYSA-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 
DC4 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chlorodibenzo[b,d]furan" 
DC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 2-chlorodibenzofuran        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DC4 "Create component"     2011-04-06 EBI  
DC4 "Modify aromatic_flag" 2011-06-04 RCSB 
DC4 "Modify descriptor"    2011-06-04 RCSB 
#