YGQ

[(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Created:	2023-12-04
Last modified:	2025-05-07

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1 entries where YGQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	45
Aromatic Bond Count	0

2D diagram of YGQ

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Chemical Component Summary
Name	[(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Systematic Name (OpenEye OEToolkits)	[(3~{a}~{S},4~{R},9~{R},10~{a}~{S})-2,6-bis(azanyl)-10,10-bis(oxidanyl)-9-sulfooxy-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Formula	C₁₀ H₁₇ N₇ O₈ S
Molecular Weight	395.349
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)OCC1N=C(N)N2CC(OS(=O)(=O)O)C(O)(O)C32NC(N)=NC13
SMILES	CACTVS	3.385	NC(=O)OC[CH]1N=C(N)N2C[CH](O[S](O)(=O)=O)C(O)(O)[C]23NC(=N[CH]13)N
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	NC(=O)OC[C@@H]1N=C(N)N2C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@@]23NC(=N[C@@H]13)N
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9-/m0/s1
InChIKey	InChI	1.06	ARSXTTJGWGCRRR-XXKOCQOQSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB19186 ?
Name	Gonyautoxin II
Groups	investigational
Description	Gonyautoxin II is under investigation in clinical trial NCT04799041 (Gonyautoxin 2/3 in the Treatment of Acute Back Pain: A Clinical Proof-of-concept Study).
Synonyms	Gonyautoxin II Gonyautoxin iim Gonyautoxin 2 1h,10h-pyrrolo(1,2-c)purine-9,10,10-triol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, 9-(hydrogen sulfate), (3as-(3a.alpha.,4.alpha.,9.beta.,10ar*))- 11.alpha.-hydroxysaxitoxin 11-sulfate
Categories	Amino Acids, Peptides, and Proteins Bacterial Toxins Biological Factors Complex Mixtures Cyanobacteria Toxins Heterocyclic Compounds, Fused-Ring Marine Toxins Mollusk Venoms Peptides Purines Toxins, Biological Venoms
CAS number	60508-89-6

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.