data_YE6
# 
_chem_comp.id                                    YE6 
_chem_comp.name                                  "5-(2-chlorophenyl)furan-2-carbohydrazide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-29 
_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                        236.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YE6 
_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        2P99 
_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 
YE6 CLAP CLAP CL 0 0 N N N -5.906 1.249  9.694  1.199  -1.964 0.819  CLAP YE6 1  
YE6 CAG  CAG  C  0 1 Y N N -5.753 -0.030 8.538  2.252  -0.750 0.164  CAG  YE6 2  
YE6 CAH  CAH  C  0 1 Y N N -6.903 -0.475 7.893  3.577  -1.046 -0.089 CAH  YE6 3  
YE6 CAI  CAI  C  0 1 Y N N -6.831 -1.458 6.913  4.417  -0.079 -0.611 CAI  YE6 4  
YE6 CAJ  CAJ  C  0 1 Y N N -5.597 -2.003 6.573  3.938  1.190  -0.884 CAJ  YE6 5  
YE6 CAK  CAK  C  0 1 Y N N -4.448 -1.563 7.218  2.616  1.500  -0.637 CAK  YE6 6  
YE6 CAF  CAF  C  0 1 Y N N -4.518 -0.579 8.202  1.760  0.528  -0.115 CAF  YE6 7  
YE6 CAD  CAD  C  0 1 Y N N -3.329 -0.208 8.820  0.343  0.851  0.146  CAD  YE6 8  
YE6 OAN  OAN  O  0 1 Y N N -2.131 -0.423 8.201  -0.713 0.124  -0.255 OAN  YE6 9  
YE6 CAC  CAC  C  0 1 Y N N -3.106 0.383  9.995  -0.111 1.935  0.841  CAC  YE6 10 
YE6 CAB  CAB  C  0 1 Y N N -1.796 0.555  10.150 -1.508 1.860  0.854  CAB  YE6 11 
YE6 CAA  CAA  C  0 1 Y N N -1.196 0.069  9.064  -1.850 0.718  0.162  CAA  YE6 12 
YE6 CAE  CAE  C  0 1 N N N 0.308  0.066  8.788  -3.212 0.233  -0.076 CAE  YE6 13 
YE6 OAO  OAO  O  0 1 N N N 0.734  0.007  7.637  -4.165 0.859  0.351  OAO  YE6 14 
YE6 NAL  NAL  N  0 1 N N N 1.089  0.121  9.864  -3.410 -0.906 -0.769 NAL  YE6 15 
YE6 NAM  NAM  N  0 1 N N N 2.312  0.126  9.716  -4.680 -1.358 -0.991 NAM  YE6 16 
YE6 HAH  HAH  H  0 1 N N N -7.861 -0.052 8.157  3.958  -2.034 0.123  HAH  YE6 17 
YE6 HAI  HAI  H  0 1 N N N -7.729 -1.797 6.418  5.453  -0.316 -0.807 HAI  YE6 18 
YE6 HAJ  HAJ  H  0 1 N N N -5.533 -2.765 5.811  4.600  1.940  -1.291 HAJ  YE6 19 
YE6 HAK  HAK  H  0 1 N N N -3.491 -1.988 6.954  2.244  2.491  -0.850 HAK  YE6 20 
YE6 HAC  HAC  H  0 1 N N N -3.866 0.675  10.705 0.494  2.706  1.295  HAC  YE6 21 
YE6 HAB  HAB  H  0 1 N N N -1.308 1.006  11.001 -2.186 2.559  1.319  HAB  YE6 22 
YE6 HNAM HNAM H  0 0 N N N 2.530  0.127  8.740  -4.670 -2.217 -1.521 HNAM YE6 23 
YE6 H8   H8   H  0 1 N N N 0.689  0.158  10.780 -2.651 -1.404 -1.110 H8   YE6 24 
YE6 H9   H9   H  0 1 N N N 2.696  0.944  10.144 -5.179 -1.474 -0.123 H9   YE6 25 
# 
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 
YE6 CLAP CAG  SING N N 1  
YE6 CAG  CAH  DOUB Y N 2  
YE6 CAG  CAF  SING Y N 3  
YE6 CAH  CAI  SING Y N 4  
YE6 CAH  HAH  SING N N 5  
YE6 CAI  CAJ  DOUB Y N 6  
YE6 CAI  HAI  SING N N 7  
YE6 CAJ  CAK  SING Y N 8  
YE6 CAJ  HAJ  SING N N 9  
YE6 CAK  CAF  DOUB Y N 10 
YE6 CAK  HAK  SING N N 11 
YE6 CAF  CAD  SING Y N 12 
YE6 CAD  OAN  SING Y N 13 
YE6 CAD  CAC  DOUB Y N 14 
YE6 OAN  CAA  SING Y N 15 
YE6 CAC  CAB  SING Y N 16 
YE6 CAC  HAC  SING N N 17 
YE6 CAB  CAA  DOUB Y N 18 
YE6 CAB  HAB  SING N N 19 
YE6 CAA  CAE  SING N N 20 
YE6 CAE  OAO  DOUB N N 21 
YE6 CAE  NAL  SING N N 22 
YE6 NAL  NAM  SING N N 23 
YE6 NAM  HNAM SING N N 24 
YE6 NAL  H8   SING N N 25 
YE6 NAM  H9   SING N N 26 
# 
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 
YE6 SMILES           ACDLabs              10.04 "O=C(c2oc(c1c(Cl)cccc1)cc2)NN"                                                          
YE6 SMILES_CANONICAL CACTVS               3.341 "NNC(=O)c1oc(cc1)c2ccccc2Cl"                                                            
YE6 SMILES           CACTVS               3.341 "NNC(=O)c1oc(cc1)c2ccccc2Cl"                                                            
YE6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl"                                                        
YE6 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl"                                                        
YE6 InChI            InChI                1.03  "InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)" 
YE6 InChIKey         InChI                1.03  XQMRHWSGTVEDFG-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 
YE6 "SYSTEMATIC NAME" ACDLabs              10.04 "5-(2-chlorophenyl)furan-2-carbohydrazide" 
YE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-chlorophenyl)furan-2-carbohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YE6 "Create component"     2007-03-29 PDBJ 
YE6 "Modify aromatic_flag" 2011-06-04 RCSB 
YE6 "Modify descriptor"    2011-06-04 RCSB 
# 
