data_E02 # _chem_comp.id E02 _chem_comp.name "5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-22 _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 349.792 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E02 _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 3M98 _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 E02 N1 N1 N 0 1 Y N N -1.501 2.955 11.172 -3.346 -0.813 0.660 N1 E02 1 E02 C2 C2 C 0 1 Y N N -0.049 2.954 11.184 -3.961 -0.812 1.874 C2 E02 2 E02 N3 N3 N 0 1 Y N N 0.436 3.526 10.111 -5.122 -0.232 1.786 N3 E02 3 E02 C4 C4 C 0 1 Y N N -0.673 3.946 9.372 -5.332 0.180 0.510 C4 E02 4 E02 C5 C5 C 0 1 Y N N -1.817 3.616 9.980 -4.193 -0.182 -0.229 C5 E02 5 E02 C6 C6 C 0 1 Y N N -3.098 3.991 9.363 -4.125 0.116 -1.583 C6 E02 6 E02 C7 C7 C 0 1 Y N N -3.094 4.657 8.177 -5.177 0.766 -2.193 C7 E02 7 E02 C8 C8 C 0 1 Y N N -1.794 5.009 7.509 -6.301 1.124 -1.463 C8 E02 8 E02 C9 C9 C 0 1 Y N N -0.629 4.665 8.101 -6.384 0.842 -0.128 C9 E02 9 E02 C10 C10 C 0 1 N N N -2.356 2.309 12.222 -2.027 -1.373 0.355 C10 E02 10 E02 C11 C11 C 0 1 N N N -3.670 2.954 12.427 -0.988 -0.284 0.436 C11 E02 11 E02 O12 O12 O 0 1 N N N -4.284 3.375 11.387 -1.317 0.848 0.720 O12 E02 12 E02 C13 C13 C 0 1 Y N N -4.416 3.209 13.787 0.424 -0.595 0.170 C13 E02 13 E02 C14 C14 C 0 1 Y N N -4.739 2.089 14.651 1.393 0.412 0.250 C14 E02 14 E02 C15 C15 C 0 1 Y N N -5.395 2.292 15.809 2.714 0.114 -0.000 C15 E02 15 E02 C16 C16 C 0 1 Y N N -5.899 3.589 16.156 3.086 -1.180 -0.330 C16 E02 16 E02 C17 C17 C 0 1 Y N N -5.619 4.655 15.375 2.133 -2.182 -0.411 C17 E02 17 E02 C18 C18 C 0 1 Y N N -4.895 4.438 14.163 0.807 -1.899 -0.158 C18 E02 18 E02 S19 S19 S 0 1 N N N -5.853 0.821 16.843 3.935 1.380 0.099 S19 E02 19 E02 O20 O20 O 0 1 N N N -5.242 1.045 18.199 4.713 1.282 -1.086 O20 E02 20 E02 CL21 CL21 CL 0 0 N N N -6.758 3.805 17.621 4.753 -1.546 -0.644 CL21 E02 21 E02 O22 O22 O 0 1 N N N -7.357 0.751 16.778 3.253 2.566 0.485 O22 E02 22 E02 N23 N23 N 0 1 N N N -5.200 -0.495 16.117 4.944 0.992 1.354 N23 E02 23 E02 H2 H2 H 0 1 N N N 0.554 2.535 11.976 -3.546 -1.233 2.778 H2 E02 24 E02 H6 H6 H 0 1 N N N -4.031 3.741 9.846 -3.252 -0.159 -2.156 H6 E02 25 E02 H7 H7 H 0 1 N N N -4.029 4.934 7.713 -5.126 0.999 -3.247 H7 E02 26 E02 H8 H8 H 0 1 N N N -1.791 5.532 6.564 -7.118 1.633 -1.953 H8 E02 27 E02 H9 H9 H 0 1 N N N 0.316 4.917 7.643 -7.264 1.124 0.431 H9 E02 28 E02 H10 H10 H 0 1 N N N -2.536 1.268 11.915 -1.790 -2.156 1.075 H10 E02 29 E02 H10A H10A H 0 0 N N N -1.808 2.351 13.175 -2.035 -1.794 -0.650 H10A E02 30 E02 H14 H14 H 0 1 N N N -4.452 1.088 14.364 1.104 1.421 0.507 H14 E02 31 E02 H17 H17 H 0 1 N N N -5.935 5.648 15.660 2.429 -3.188 -0.669 H17 E02 32 E02 H18 H18 H 0 1 N N N -4.716 5.281 13.512 0.066 -2.683 -0.218 H18 E02 33 E02 HN23 HN23 H 0 0 N N N -5.425 -1.314 16.645 4.788 0.185 1.869 HN23 E02 34 E02 HN2A HN2A H 0 0 N N N -5.570 -0.583 15.192 5.690 1.571 1.574 HN2A E02 35 # 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 E02 C5 N1 SING Y N 1 E02 N1 C2 SING Y N 2 E02 N1 C10 SING N N 3 E02 N3 C2 DOUB Y N 4 E02 C2 H2 SING N N 5 E02 C4 N3 SING Y N 6 E02 C9 C4 DOUB Y N 7 E02 C4 C5 SING Y N 8 E02 C6 C5 DOUB Y N 9 E02 C7 C6 SING Y N 10 E02 C6 H6 SING N N 11 E02 C8 C7 DOUB Y N 12 E02 C7 H7 SING N N 13 E02 C8 C9 SING Y N 14 E02 C8 H8 SING N N 15 E02 C9 H9 SING N N 16 E02 C10 C11 SING N N 17 E02 C10 H10 SING N N 18 E02 C10 H10A SING N N 19 E02 O12 C11 DOUB N N 20 E02 C11 C13 SING N N 21 E02 C13 C18 DOUB Y N 22 E02 C13 C14 SING Y N 23 E02 C14 C15 DOUB Y N 24 E02 C14 H14 SING N N 25 E02 C15 C16 SING Y N 26 E02 C15 S19 SING N N 27 E02 C17 C16 DOUB Y N 28 E02 C16 CL21 SING N N 29 E02 C18 C17 SING Y N 30 E02 C17 H17 SING N N 31 E02 C18 H18 SING N N 32 E02 N23 S19 SING N N 33 E02 O22 S19 DOUB N N 34 E02 S19 O20 DOUB N N 35 E02 N23 HN23 SING N N 36 E02 N23 HN2A SING N N 37 # 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 E02 SMILES ACDLabs 12.01 "O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)Cn2c3ccccc3nc2" E02 SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1cc(ccc1Cl)C(=O)Cn2cnc3ccccc23" E02 SMILES CACTVS 3.370 "N[S](=O)(=O)c1cc(ccc1Cl)C(=O)Cn2cnc3ccccc23" E02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl" E02 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl" E02 InChI InChI 1.03 "InChI=1S/C15H12ClN3O3S/c16-11-6-5-10(7-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)" E02 InChIKey InChI 1.03 XXDZSNJTAQNIAQ-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 E02 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide" E02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[2-(benzimidazol-1-yl)ethanoyl]-2-chloro-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E02 "Create component" 2010-03-22 RCSB E02 "Modify aromatic_flag" 2011-06-04 RCSB E02 "Modify descriptor" 2011-06-04 RCSB #