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 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 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 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" CBC InChI InChI 1.03 "InChI=1S/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)" CBC InChIKey InChI 1.03 ZLQBZYKAQQWOTK-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CBC "Create component" 2005-08-09 RCSB CBC "Modify descriptor" 2011-06-04 RCSB #