data_CBC
# 
_chem_comp.id                                    CBC 
_chem_comp.name                                  "N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 Cl F3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        418.775 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ABJ 
_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 
CBC F49 F49 F  0 1 N N N 32.805 61.622 93.102 5.162  0.681  -0.894 F49 CBC 1  
CBC C46 C46 C  0 1 N N N 31.507 61.368 93.200 4.148  -0.158 -1.369 C46 CBC 2  
CBC F50 F50 F  0 1 N N N 30.960 61.372 91.997 3.041  0.613  -1.739 F50 CBC 3  
CBC F51 F51 F  0 1 N N N 31.359 60.164 93.723 4.614  -0.869 -2.479 F51 CBC 4  
CBC C41 C41 C  0 1 Y N N 30.828 62.386 94.095 3.747  -1.124 -0.284 C41 CBC 5  
CBC C42 C42 C  0 1 Y N N 30.393 61.908 95.337 3.992  -2.476 -0.439 C42 CBC 6  
CBC C43 C43 C  0 1 Y N N 29.752 62.724 96.266 3.624  -3.363 0.556  C43 CBC 7  
CBC C44 C44 C  0 1 Y N N 29.543 64.058 95.947 3.011  -2.898 1.705  C44 CBC 8  
CBC C45 C45 C  0 1 Y N N 29.975 64.549 94.712 2.767  -1.547 1.859  C45 CBC 9  
CBC C40 C40 C  0 1 Y N N 30.624 63.744 93.768 3.139  -0.659 0.866  C40 CBC 10 
CBC S1  S1  S  0 1 N N N 31.051 64.479 92.384 2.827  1.064  1.063  S1  CBC 11 
CBC O38 O38 O  0 1 N N N 31.452 65.827 92.658 4.036  1.719  0.701  O38 CBC 12 
CBC O39 O39 O  0 1 N N N 32.116 63.800 91.695 2.163  1.196  2.312  O39 CBC 13 
CBC N33 N33 N  0 1 N N N 29.742 64.592 91.459 1.717  1.501  -0.085 N33 CBC 14 
CBC N32 N32 N  0 1 N N N 29.199 63.427 90.919 0.456  0.892  -0.108 N32 CBC 15 
CBC C39 C39 C  0 1 N N N 29.357 63.149 89.628 -0.659 1.648  -0.065 C39 CBC 16 
CBC O37 O37 O  0 1 N N N 30.055 63.826 88.886 -0.570 2.860  -0.007 O37 CBC 17 
CBC C54 C54 C  0 1 Y N N 28.564 62.016 89.075 -1.982 1.009  -0.089 C54 CBC 18 
CBC C53 C53 C  0 1 Y N N 27.633 61.144 89.651 -3.169 1.667  -0.045 C53 CBC 19 
CBC O40 O40 O  0 1 Y N N 28.714 61.782 87.725 -2.201 -0.321 -0.152 O40 CBC 20 
CBC C51 C51 C  0 1 Y N N 27.858 60.711 87.405 -3.521 -0.591 -0.158 C51 CBC 21 
CBC C50 C50 C  0 1 Y N N 27.211 60.320 88.551 -4.206 0.637  -0.095 C50 CBC 22 
CBC C49 C49 C  0 1 Y N N 26.298 59.273 88.506 -5.602 0.661  -0.086 C49 CBC 23 
CBC C52 C52 C  0 1 Y N N 27.660 60.113 86.165 -4.251 -1.772 -0.211 C52 CBC 24 
CBC C47 C47 C  0 1 Y N N 26.753 59.055 86.114 -5.629 -1.729 -0.201 C47 CBC 25 
CBC C48 C48 C  0 1 Y N N 26.082 58.649 87.272 -6.300 -0.514 -0.139 C48 CBC 26 
CBC CL1 CL1 CL 0 0 N N N 24.918 57.296 87.161 -8.036 -0.488 -0.128 CL1 CBC 27 
CBC H42 H42 H  0 1 N N N 30.560 60.870 95.583 4.471  -2.839 -1.336 H42 CBC 28 
CBC H43 H43 H  0 1 N N N 29.424 62.327 97.215 3.815  -4.419 0.435  H43 CBC 29 
CBC H44 H44 H  0 1 N N N 29.049 64.713 96.649 2.723  -3.591 2.481  H44 CBC 30 
CBC H45 H45 H  0 1 N N N 29.802 65.589 94.477 2.288  -1.183 2.756  H45 CBC 31 
CBC H33 H33 H  0 1 N N N 29.028 65.001 92.027 1.940  2.179  -0.743 H33 CBC 32 
CBC H32 H32 H  0 1 N N N 28.688 62.798 91.505 0.385  -0.075 -0.154 H32 CBC 33 
CBC H53 H53 H  0 1 N N N 27.308 61.100 90.680 -3.317 2.735  0.014  H53 CBC 34 
CBC H49 H49 H  0 1 N N N 25.773 58.952 89.393 -6.129 1.603  -0.038 H49 CBC 35 
CBC H52 H52 H  0 1 N N N 28.184 60.452 85.283 -3.740 -2.722 -0.259 H52 CBC 36 
CBC H47 H47 H  0 1 N N N 26.568 58.548 85.178 -6.192 -2.649 -0.243 H47 CBC 37 
# 
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 
CBC F49 C46 SING N N 1  
CBC C46 F50 SING N N 2  
CBC C46 F51 SING N N 3  
CBC C46 C41 SING N N 4  
CBC C41 C42 DOUB Y N 5  
CBC C41 C40 SING Y N 6  
CBC C42 C43 SING Y N 7  
CBC C42 H42 SING N N 8  
CBC C43 C44 DOUB Y N 9  
CBC C43 H43 SING N N 10 
CBC C44 C45 SING Y N 11 
CBC C44 H44 SING N N 12 
CBC C45 C40 DOUB Y N 13 
CBC C45 H45 SING N N 14 
CBC C40 S1  SING N N 15 
CBC S1  O38 DOUB N N 16 
CBC S1  O39 DOUB N N 17 
CBC S1  N33 SING N N 18 
CBC N33 N32 SING N N 19 
CBC N33 H33 SING N N 20 
CBC N32 C39 SING N N 21 
CBC N32 H32 SING N N 22 
CBC C39 O37 DOUB N N 23 
CBC C39 C54 SING N N 24 
CBC C54 C53 DOUB Y N 25 
CBC C54 O40 SING Y N 26 
CBC C53 C50 SING Y N 27 
CBC C53 H53 SING N N 28 
CBC O40 C51 SING Y N 29 
CBC C51 C50 SING Y N 30 
CBC C51 C52 DOUB Y N 31 
CBC C50 C49 DOUB Y N 32 
CBC C49 C48 SING Y N 33 
CBC C49 H49 SING N N 34 
CBC C52 C47 SING Y N 35 
CBC C52 H52 SING N N 36 
CBC C47 C48 DOUB Y N 37 
CBC C47 H47 SING N N 38 
CBC C48 CL1 SING N N 39 
# 
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 
CBC SMILES           ACDLabs              10.04 FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c3oc2ccc(Cl)cc2c3                                                                                   
CBC InChI            InChI                1.02b InChI=1/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)/f/h21H 
CBC InChIKey         InChI                1.02b ZLQBZYKAQQWOTK-PKSOQXRJCO                                                                                                           
CBC SMILES_CANONICAL CACTVS               3.341 FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2                                                                                 
CBC SMILES           CACTVS               3.341 FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2                                                                                 
CBC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl                                                                               
CBC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl                                                                               
# 
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 
CBC "SYSTEMATIC NAME" ACDLabs              10.04 "5-chloro-N'-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide" 
CBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-chloro-N'-[2-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carbohydrazide"   
# 
