Structure of PDB 7kmy Chain B Binding Site BS01 |
| >7kmy Chain B (length=465) Species: 1773 (Mycobacterium tuberculosis)
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SMTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPS
KALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHF
LMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLV
PGTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTI
VEFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTV
TKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRT
NVGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRAT
FCQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVA
DAKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEA
LQECFHGLVGHMINF |
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| Ligand ID | WPM |
| InChI | InChI=1S/C17H19N5O4S/c1-11-6-12-9-18-20-17(12)14(7-11)27(25,26)22(3)10-15(23)19-13-4-5-21(2)16(24)8-13/h4-9H,10H2,1-3H3,(H,18,20)(H,19,23) |
| InChIKey | PMYKBSXBMRYDGS-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1cc2cn[nH]c2c(c1)S(=O)(=O)N(C)CC(=O)NC3=CC(=O)N(C=C3)C | | CACTVS 3.385 | CN(CC(=O)NC1=CC(=O)N(C)C=C1)[S](=O)(=O)c2cc(C)cc3cn[nH]c23 | | ACDLabs 12.01 | C3(N(C)C=CC(NC(CN(C)S(c2cc(cc1cnnc12)C)(=O)=O)=O)=C3)=O |
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| Formula | C17 H19 N5 O4 S |
| Name | N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7kmy Chain A Residue 502
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