Structure of PDB 6iyl Chain B Binding Site BS01 |
| >6iyl Chain B (length=523) Species: 745156 (Escherichia coli 1303)
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IPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSYR
ELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPVL
ALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRVV
QLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIPR
THNDYYYSVRRSVEICQFTQQTRYLCAIPAAHGYAMSSPGSLGVFLAGGT
VVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASL
KLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKII
HTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNA
SAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLL
RHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFK
LPDRVECVDSLPLTKVDKKQLRQ |
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| Ligand ID | B1X |
| InChI | InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1 |
| InChIKey | MLNMSDSFICXLTI-XWXWGSFUSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.6 | c1cc(cc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C#N | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[CH](O)[CH]3O | | ACDLabs 12.01 | c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O | | OpenEye OEToolkits 2.0.6 | c1cc(cc(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C#N |
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| Formula | C18 H17 N7 O7 S |
| Name | 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6iyl Chain B Residue 601
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