Content-Length: 76291 | pFad | http://rcsb.org/ligand/A1BGF

RCSB PDB - A1BGF Ligand Summary Page

A1BGF

5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine

Created:	2024-11-10
Last modified:	2025-04-09

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1 entries where A1BGF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	7
Bond Count	72
Aromatic Bond Count	15

2D diagram of A1BGF

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Chemical Component Summary
Name	5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Systematic Name (OpenEye OEToolkits)	(3~{a}~{S},4~{S},6~{a}~{R})-4-[5-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one
Formula	C₂₂ H₃₀ N₁₀ O₄ S
Molecular Weight	530.603
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CCCCC[CH]5SC[CH]6NC(=O)N[CH]56)nn4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCCC5C6C(CS5)NC(=O)N6
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CCCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChI	InChI	1.06	InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
InChIKey	InChI	1.06	PNZFOGQAKKAJAB-ZOFBHSOPSA-N

Related Resource References

Resource Name	Reference
PubChem	171353372
ChEMBL	CHEMBL5279277

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.