data_107 # _chem_comp.id 107 _chem_comp.name "4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-03 _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 449.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 107 _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 1FVV _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 107 O1 O1 O 0 1 N N N -36.741 174.132 89.461 -3.478 -0.958 2.554 O1 107 1 107 C2 C2 C 0 1 N N N -35.933 174.697 88.733 -2.625 -0.688 3.376 C2 107 2 107 N3 N3 N 0 1 N N N -35.688 176.032 88.680 -2.744 -0.821 4.700 N3 107 3 107 C4 C4 C 0 1 Y N N -34.765 176.304 87.728 -1.618 -0.433 5.311 C4 107 4 107 C5 C5 C 0 1 Y N N -34.322 177.602 87.190 -1.218 -0.369 6.643 C5 107 5 107 C6 C6 C 0 1 Y N N -33.406 177.644 86.026 0.024 0.079 7.012 C6 107 6 107 C7 C7 C 0 1 Y N N -32.934 176.393 85.431 1.007 0.514 6.080 C7 107 7 107 N8 N8 N 0 1 Y N N -32.134 176.130 84.301 2.252 0.971 6.345 N8 107 8 107 C9 C9 C 0 1 Y N N -31.904 174.811 84.068 3.082 1.348 5.412 C9 107 9 107 S10 S10 S 0 1 Y N N -32.622 173.803 85.225 2.125 1.082 3.926 S10 107 10 107 C11 C11 C 0 1 Y N N -33.344 175.073 86.036 0.659 0.472 4.718 C11 107 11 107 C12 C12 C 0 1 Y N N -34.295 175.068 87.149 -0.644 0.005 4.274 C12 107 12 107 C13 C13 C 0 1 N N N -35.061 173.996 87.749 -1.257 -0.155 3.076 C13 107 13 107 C14 C14 C 0 1 N N N -35.091 172.691 87.416 -0.679 0.142 1.717 C14 107 14 107 N15 N15 N 0 1 N N N -36.279 171.872 87.605 -0.660 -1.084 0.915 N15 107 15 107 C16 C16 C 0 1 Y N N -36.446 170.592 87.241 -0.165 -1.057 -0.390 C16 107 16 107 C17 C17 C 0 1 Y N N -36.347 170.141 85.828 -0.146 -2.218 -1.151 C17 107 17 107 C18 C18 C 0 1 Y N N -36.690 168.759 85.479 0.343 -2.188 -2.442 C18 107 18 107 C19 C19 C 0 1 Y N N -37.143 167.815 86.519 0.815 -1.004 -2.976 C19 107 19 107 C20 C20 C 0 1 Y N N -37.244 168.273 87.934 0.798 0.154 -2.221 C20 107 20 107 C21 C21 C 0 1 Y N N -36.868 169.649 88.295 0.304 0.132 -0.932 C21 107 21 107 S22 S22 S 0 1 N N N -37.497 166.119 86.069 1.440 -0.970 -4.624 S22 107 22 107 O23 O23 O 0 1 N N N -38.732 165.836 86.753 2.297 0.161 -4.688 O23 107 23 107 O24 O24 O 0 1 N N N -37.498 165.956 84.645 1.818 -2.307 -4.920 O24 107 24 107 N25 N25 N 0 1 N N N -36.259 165.164 86.657 0.168 -0.629 -5.629 N25 107 25 107 C27 C27 C 0 1 Y N N -36.412 164.349 90.402 -2.294 2.026 -6.167 C27 107 26 107 C28 C28 C 0 1 Y N N -34.970 164.200 90.706 -1.895 2.896 -5.161 C28 107 27 107 C29 C29 C 0 1 Y N N -34.027 164.439 89.596 -0.827 2.555 -4.356 C29 107 28 107 N30 N30 N 0 1 Y N N -34.500 164.771 88.273 -0.188 1.413 -4.528 N30 107 29 107 C31 C31 C 0 1 Y N N -35.904 164.867 87.966 -0.535 0.559 -5.479 C31 107 30 107 C32 C32 C 0 1 Y N N -36.912 164.656 89.044 -1.602 0.840 -6.327 C32 107 31 107 H5 H5 H 0 1 N N N -34.674 178.537 87.656 -1.910 -0.682 7.411 H5 107 32 107 H6 H6 H 0 1 N N N -33.075 178.607 85.602 0.269 0.103 8.064 H6 107 33 107 H9 H9 H 0 1 N N N -31.292 174.610 83.171 4.089 1.725 5.512 H9 107 34 107 H141 1H14 H 0 0 N N N -34.787 172.606 86.346 -1.292 0.892 1.218 H141 107 35 107 H142 2H14 H 0 0 N N N -34.245 172.187 87.939 0.337 0.518 1.829 H142 107 36 107 H15 H15 H 0 1 N N N -37.047 172.388 87.178 -0.992 -1.914 1.291 H15 107 37 107 H17 H17 H 0 1 N N N -36.017 170.834 85.035 -0.514 -3.144 -0.734 H17 107 38 107 H18 H18 H 0 1 N N N -36.606 168.428 84.430 0.358 -3.091 -3.034 H18 107 39 107 H20 H20 H 0 1 N N N -37.600 167.587 88.721 1.167 1.078 -2.642 H20 107 40 107 H21 H21 H 0 1 N N N -36.902 169.971 89.349 0.291 1.037 -0.342 H21 107 41 107 H25 H25 H 0 1 N N N -35.411 165.537 86.231 -0.084 -1.259 -6.321 H25 107 42 107 H27 H27 H 0 1 N N N -37.142 164.226 91.219 -3.127 2.271 -6.811 H27 107 43 107 H28 H28 H 0 1 N N N -34.614 163.923 91.713 -2.414 3.831 -5.011 H28 107 44 107 H29 H29 H 0 1 N N N -32.938 164.367 89.759 -0.513 3.228 -3.573 H29 107 45 107 H32 H32 H 0 1 N N N -37.994 164.724 88.843 -1.886 0.140 -7.100 H32 107 46 # 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 107 O1 C2 DOUB N N 1 107 C2 N3 SING N N 2 107 C2 C13 SING N N 3 107 N3 C4 DOUB N N 4 107 C4 C5 SING Y N 5 107 C4 C12 SING Y N 6 107 C5 C6 DOUB Y N 7 107 C5 H5 SING N N 8 107 C6 C7 SING Y N 9 107 C6 H6 SING N N 10 107 C7 N8 SING Y N 11 107 C7 C11 DOUB Y N 12 107 N8 C9 DOUB Y N 13 107 C9 S10 SING Y N 14 107 C9 H9 SING N N 15 107 S10 C11 SING Y N 16 107 C11 C12 SING Y N 17 107 C12 C13 DOUB N N 18 107 C13 C14 SING N N 19 107 C14 N15 SING N N 20 107 C14 H141 SING N N 21 107 C14 H142 SING N N 22 107 N15 C16 SING N N 23 107 N15 H15 SING N N 24 107 C16 C17 DOUB Y N 25 107 C16 C21 SING Y N 26 107 C17 C18 SING Y N 27 107 C17 H17 SING N N 28 107 C18 C19 DOUB Y N 29 107 C18 H18 SING N N 30 107 C19 C20 SING Y N 31 107 C19 S22 SING N N 32 107 C20 C21 DOUB Y N 33 107 C20 H20 SING N N 34 107 C21 H21 SING N N 35 107 S22 O23 DOUB N N 36 107 S22 O24 DOUB N N 37 107 S22 N25 SING N N 38 107 N25 C31 SING N N 39 107 N25 H25 SING N N 40 107 C27 C28 DOUB Y N 41 107 C27 C32 SING Y N 42 107 C27 H27 SING N N 43 107 C28 C29 SING Y N 44 107 C28 H28 SING N N 45 107 C29 N30 DOUB Y N 46 107 C29 H29 SING N N 47 107 N30 C31 SING Y N 48 107 C31 C32 DOUB Y N 49 107 C32 H32 SING N N 50 # 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 107 SMILES ACDLabs 10.04 "O=S(=O)(Nc1ncccc1)c2ccc(cc2)NCC=5C(=O)N=C4C=5c3scnc3C=C4" 107 SMILES_CANONICAL CACTVS 3.341 "O=C1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(=O)Nc5ccccn5" 107 SMILES CACTVS 3.341 "O=C1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(=O)Nc5ccccn5" 107 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=C4c5c(ncs5)C=CC4=NC3=O" 107 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=C4c5c(ncs5)C=CC4=NC3=O" 107 InChI InChI 1.03 "InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)" 107 InChIKey InChI 1.03 MBXKBJLIESPLIK-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 107 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-pyridin-2-ylbenzenesulfonamide" 107 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(7-oxopyrrolo[5,4-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-yl-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 107 "Create component" 2000-10-03 RCSB 107 "Modify descriptor" 2011-06-04 RCSB #