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 2021-03-13 _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 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" DT8 InChI InChI 1.03 "InChI=1S/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" DT8 InChIKey InChI 1.03 SZBHQQIIGORYND-ADLFWFRXSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DT8 "Create component" 2007-03-16 RCSB DT8 "Modify descriptor" 2011-06-04 RCSB DT8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DT8 _pdbx_chem_comp_synonyms.name "(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" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##