data_DT8
# 
_chem_comp.id                                    DT8 
_chem_comp.name                                  N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 Cl N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        543.081 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DT8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
DT8 O34  O34  O  0 1 N N N 1.184  9.240  20.188 -0.081  0.238   1.767  O34  DT8 1  
DT8 C21  C21  C  0 1 N N N 1.789  8.238  19.807 -0.679  -0.278  0.819  C21  DT8 2  
DT8 N35  N35  N  0 1 N N N 1.230  7.348  18.914 -0.935  0.369   -0.391 N35  DT8 3  
DT8 C37  C37  C  0 1 N N N 1.925  6.105  18.448 -0.510  1.739   -0.648 C37  DT8 4  
DT8 C36  C36  C  0 1 N N N -0.149 7.625  18.404 -1.647  -0.281  -1.489 C36  DT8 5  
DT8 C17  C17  C  0 1 N N N 3.214  8.074  20.428 -1.174  -1.688  0.945  C17  DT8 6  
DT8 C18  C18  C  0 1 N N N 3.937  9.452  20.423 -0.111  -2.659  0.428  C18  DT8 7  
DT8 C19  C19  C  0 1 N N N 5.236  9.436  21.247 -0.522  -4.116  0.626  C19  DT8 8  
DT8 C13  C13  C  0 1 N N N 5.096  8.796  22.650 -0.884  -4.406  2.087  C13  DT8 9  
DT8 N12  N12  N  0 1 N N N 6.479  8.792  23.156 -1.276  -5.786  2.256  N12  DT8 10 
DT8 C11  C11  C  0 1 N N N 6.662  8.788  24.443 -0.356  -6.793  2.495  C11  DT8 11 
DT8 O14  O14  O  0 1 N N N 5.694  8.871  25.201 0.858   -6.630  2.587  O14  DT8 12 
DT8 C8   C8   C  0 1 N N N 8.091  8.550  24.920 -0.915  -8.164  2.620  C8   DT8 13 
DT8 N7   N7   N  0 1 N N N 8.238  7.927  26.208 -0.133  -9.225  2.851  N7   DT8 14 
DT8 C5   C5   C  0 1 N N N 9.592  7.780  26.358 -0.933  -10.343 2.915  C5   DT8 15 
DT8 C4   C4   C  0 1 N N N 10.229 7.274  27.494 -0.598  -11.683 3.134  C4   DT8 16 
DT8 C3   C3   C  0 1 N N N 11.605 7.230  27.472 -1.638  -12.617 3.147  C3   DT8 17 
DT8 C2   C2   C  0 1 N N N 12.315 7.701  26.336 -2.959  -12.222 2.947  C2   DT8 18 
DT8 CL1  CL1  CL 0 0 N N N 14.069 7.538  26.393 -4.215  -13.402 2.969  CL1  DT8 19 
DT8 C9   C9   C  0 1 N N N 9.251  8.776  24.237 -2.208  -8.509  2.524  C9   DT8 20 
DT8 C6   C6   C  0 1 N N N 10.274 8.308  25.234 -2.248  -9.919  2.711  C6   DT8 21 
DT8 C1   C1   C  0 1 N N N 11.683 8.253  25.214 -3.280  -10.878 2.728  C1   DT8 22 
DT8 C16  C16  C  0 1 N N N 3.121  7.412  21.849 -1.540  -1.981  2.405  C16  DT8 23 
DT8 C15  C15  C  0 1 N N N 4.522  7.356  22.521 -1.954  -3.440  2.625  C15  DT8 24 
DT8 N20  N20  N  0 1 N N N 5.447  6.469  21.812 -3.257  -3.687  2.046  N20  DT8 25 
DT8 C22  C22  C  0 1 N N N 5.338  5.167  21.747 -4.435  -3.461  2.740  C22  DT8 26 
DT8 O32  O32  O  0 1 N N N 4.608  4.532  22.468 -4.501  -3.039  3.892  O32  DT8 27 
DT8 C23  C23  C  0 1 N N N 6.231  4.475  20.778 -5.655  -3.780  2.034  C23  DT8 28 
DT8 S27  S27  S  0 1 N N N 6.304  2.787  20.922 -7.182  -3.543  2.795  S27  DT8 29 
DT8 C26  C26  C  0 1 N N N 7.429  2.775  19.645 -7.933  -4.113  1.382  C26  DT8 30 
DT8 C28  C28  C  0 1 N N N 8.050  1.487  19.089 -9.405  -4.268  1.190  C28  DT8 31 
DT8 N29  N29  N  0 1 N N N 8.754  1.764  17.784 -9.726  -4.404  -0.252 N29  DT8 32 
DT8 C33  C33  C  0 1 N N N 9.550  0.639  17.187 -11.136 -4.748  -0.427 C33  DT8 33 
DT8 C30  C30  C  0 1 N N N 9.521  3.066  17.754 -8.857  -5.402  -0.915 C30  DT8 34 
DT8 C31  C31  C  0 1 N N N 8.685  4.316  18.088 -7.374  -4.964  -0.903 C31  DT8 35 
DT8 C25  C25  C  0 1 N N N 7.714  4.062  19.219 -6.987  -4.451  0.438  C25  DT8 36 
DT8 N24  N24  N  0 1 N N N 7.045  5.055  19.870 -5.675  -4.257  0.807  N24  DT8 37 
DT8 H371 1H37 H  0 0 N N N 2.095  6.164  17.363 -0.608  2.339   0.260  H371 DT8 38 
DT8 H372 2H37 H  0 0 N N N 2.891  6.009  18.966 -1.126  2.185   -1.433 H372 DT8 39 
DT8 H373 3H37 H  0 0 N N N 1.299  5.229  18.673 0.535   1.757   -0.970 H373 DT8 40 
DT8 H361 1H36 H  0 0 N N N -0.847 7.693  19.251 -2.694  0.033   -1.495 H361 DT8 41 
DT8 H362 2H36 H  0 0 N N N -0.151 8.576  17.850 -1.606  -1.367  -1.376 H362 DT8 42 
DT8 H363 3H36 H  0 0 N N N -0.463 6.810  17.735 -1.193  -0.010  -2.446 H363 DT8 43 
DT8 H17  H17  H  0 1 N N N 3.824  7.389  19.821 -2.071  -1.763  0.319  H17  DT8 44 
DT8 H181 1H18 H  0 0 N N N 4.186  9.712  19.384 0.842   -2.478  0.942  H181 DT8 45 
DT8 H182 2H18 H  0 0 N N N 3.259  10.190 20.877 0.078   -2.474  -0.637 H182 DT8 46 
DT8 H191 1H19 H  0 0 N N N 5.984  8.858  20.686 -1.373  -4.348  -0.027 H191 DT8 47 
DT8 H192 2H19 H  0 0 N N N 5.524  10.486 21.405 0.298   -4.771  0.307  H192 DT8 48 
DT8 H13  H13  H  0 1 N N N 4.409  9.332  23.321 0.023   -4.285  2.693  H13  DT8 49 
DT8 HN12 HN12 H  0 0 N N N 7.256  8.792  22.527 -2.258  -6.005  2.130  HN12 DT8 50 
DT8 HN7  HN7  H  0 1 N N N 7.517  7.662  26.848 0.872   -9.229  2.963  HN7  DT8 51 
DT8 H4   H4   H  0 1 N N N 9.667  6.933  28.351 0.431   -11.991 3.290  H4   DT8 52 
DT8 H3   H3   H  0 1 N N N 12.145 6.837  28.320 -1.395  -13.663 3.317  H3   DT8 53 
DT8 H9   H9   H  0 1 N N N 9.395  9.182  23.247 -3.053  -7.858  2.341  H9   DT8 54 
DT8 H1   H1   H  0 1 N N N 12.250 8.620  24.371 -4.311  -10.568 2.572  H1   DT8 55 
DT8 H161 1H16 H  0 0 N N N 2.444  8.007  22.479 -0.679  -1.755  3.048  H161 DT8 56 
DT8 H162 2H16 H  0 0 N N N 2.740  6.386  21.738 -2.345  -1.305  2.725  H162 DT8 57 
DT8 H15  H15  H  0 1 N N N 4.402  6.926  23.526 -2.087  -3.612  3.700  H15  DT8 58 
DT8 HN20 HN20 H  0 0 N N N 6.222  6.891  21.341 -3.280  -4.098  1.118  HN20 DT8 59 
DT8 H281 1H28 H  0 0 N N N 8.777  1.094  19.815 -9.744  -5.154  1.743  H281 DT8 60 
DT8 H282 2H28 H  0 0 N N N 7.251  0.751  18.915 -9.931  -3.393  1.591  H282 DT8 61 
DT8 H331 1H33 H  0 0 N N N 9.745  0.850  16.125 -11.694 -4.523  0.486  H331 DT8 62 
DT8 H332 2H33 H  0 0 N N N 10.506 0.542  17.723 -11.241 -5.813  -0.650 H332 DT8 63 
DT8 H333 3H33 H  0 0 N N N 8.982  -0.299 17.276 -11.566 -4.173  -1.252 H333 DT8 64 
DT8 H301 1H30 H  0 0 N N N 10.330 2.996  18.496 -9.165  -5.533  -1.960 H301 DT8 65 
DT8 H302 2H30 H  0 0 N N N 9.878  3.195  16.721 -8.961  -6.378  -0.422 H302 DT8 66 
DT8 H311 1H31 H  0 0 N N N 9.367  5.126  18.385 -7.221  -4.167  -1.641 H311 DT8 67 
DT8 H312 2H31 H  0 0 N N N 8.104  4.587  17.194 -6.737  -5.808  -1.187 H312 DT8 68 
# 
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 
DT8 O34 C21  DOUB N N 1  
DT8 C21 N35  SING N N 2  
DT8 C21 C17  SING N N 3  
DT8 N35 C36  SING N N 4  
DT8 N35 C37  SING N N 5  
DT8 C37 H371 SING N N 6  
DT8 C37 H372 SING N N 7  
DT8 C37 H373 SING N N 8  
DT8 C36 H361 SING N N 9  
DT8 C36 H362 SING N N 10 
DT8 C36 H363 SING N N 11 
DT8 C17 C18  SING N N 12 
DT8 C17 C16  SING N N 13 
DT8 C17 H17  SING N N 14 
DT8 C18 C19  SING N N 15 
DT8 C18 H181 SING N N 16 
DT8 C18 H182 SING N N 17 
DT8 C19 C13  SING N N 18 
DT8 C19 H191 SING N N 19 
DT8 C19 H192 SING N N 20 
DT8 C13 C15  SING N N 21 
DT8 C13 N12  SING N N 22 
DT8 C13 H13  SING N N 23 
DT8 N12 C11  SING N N 24 
DT8 N12 HN12 SING N N 25 
DT8 C11 C8   SING N N 26 
DT8 C11 O14  DOUB N N 27 
DT8 C8  C9   DOUB N N 28 
DT8 C8  N7   SING N N 29 
DT8 N7  C5   SING N N 30 
DT8 N7  HN7  SING N N 31 
DT8 C5  C6   DOUB N N 32 
DT8 C5  C4   SING N N 33 
DT8 C4  C3   DOUB N N 34 
DT8 C4  H4   SING N N 35 
DT8 C3  C2   SING N N 36 
DT8 C3  H3   SING N N 37 
DT8 C2  C1   DOUB N N 38 
DT8 C2  CL1  SING N N 39 
DT8 C9  C6   SING N N 40 
DT8 C9  H9   SING N N 41 
DT8 C6  C1   SING N N 42 
DT8 C1  H1   SING N N 43 
DT8 C16 C15  SING N N 44 
DT8 C16 H161 SING N N 45 
DT8 C16 H162 SING N N 46 
DT8 C15 N20  SING N N 47 
DT8 C15 H15  SING N N 48 
DT8 N20 C22  SING N N 49 
DT8 N20 HN20 SING N N 50 
DT8 C22 C23  SING N N 51 
DT8 C22 O32  DOUB N N 52 
DT8 C23 N24  DOUB N N 53 
DT8 C23 S27  SING N N 54 
DT8 S27 C26  SING N N 55 
DT8 C26 C28  SING N N 56 
DT8 C26 C25  DOUB N N 57 
DT8 C28 N29  SING N N 58 
DT8 C28 H281 SING N N 59 
DT8 C28 H282 SING N N 60 
DT8 N29 C33  SING N N 61 
DT8 N29 C30  SING N N 62 
DT8 C33 H331 SING N N 63 
DT8 C33 H332 SING N N 64 
DT8 C33 H333 SING N N 65 
DT8 C30 C31  SING N N 66 
DT8 C30 H301 SING N N 67 
DT8 C30 H302 SING N N 68 
DT8 C31 C25  SING N N 69 
DT8 C31 H311 SING N N 70 
DT8 C31 H312 SING N N 71 
DT8 C25 N24  SING N N 72 
# 
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 
DT8 SMILES           ACDLabs              10.04 Clc1cc2cc(nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(CC4)C 
DT8 InChI            InChI                1.02b 
InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1/f/h29-30H 
DT8 InChIKey         InChI                1.02b SZBHQQIIGORYND-SEINULDFDK 
DT8 SMILES_CANONICAL CACTVS               3.341 CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C 
DT8 SMILES           CACTVS               3.341 CN1CCc2nc(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C 
DT8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1 
DT8 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1 
# 
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 
DT8 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1R,2S,5S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide 
DT8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R)-N-[(1R,2S,5S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide 
# 
