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                    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                        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 InChI            InChI                1.02b InChI=1/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)/f/h26H 
107 InChIKey         InChI                1.02b MBXKBJLIESPLIK-HXTKINSTCL                                                                                                                                   
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                                                                                                   
# 
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 
# 
