Structure of PDB 8u0q Chain B Binding Site BS01 |
| >8u0q Chain B (length=464) Species: 1773 (Mycobacterium tuberculosis)
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MTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPSK
ALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHFL
MKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVP
GTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIV
EFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTVT
KDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTN
VGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRATF
CQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVAD
AKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEAL
QECFHGLVGHMINF |
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| Ligand ID | U4I |
| InChI | InChI=1S/C19H21F2N3O4S/c1-12-7-14(19(20)21)9-17(8-12)29(27,28)24(3)11-18(26)23-16-6-4-5-15(10-16)22-13(2)25/h4-10,19H,11H2,1-3H3,(H,22,25)(H,23,26) |
| InChIKey | MYNNHYIXRANCAX-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c2cc(C)cc(c2)C(F)F | | ACDLabs 12.01 | O=S(=O)(N(C)CC(=O)Nc1cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F | | OpenEye OEToolkits 2.0.7 | Cc1cc(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC(=O)C)C(F)F |
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| Formula | C19 H21 F2 N3 O4 S |
| Name | N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8u0q Chain A Residue 502
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| Enzyme Commision number |
1.8.1.4: dihydrolipoyl dehydrogenase. |
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