D82

beta-Saxitoxinol

Created:	2021-11-29
Last modified:	2022-01-19

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2 entries where D82 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	0

2D diagram of D82

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Chemical Component Summary
Name	beta-Saxitoxinol
Synonyms	[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Systematic Name (OpenEye OEToolkits)	[(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-bis(azanylidene)-10-oxidanyl-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
Formula	C₁₀ H₁₇ N₇ O₃
Molecular Weight	283.287
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13
SMILES	CACTVS	3.385	NC(=O)OC[CH]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13
SMILES	OpenEye OEToolkits	2.0.7	C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N
Canonical SMILES	CACTVS	3.385	NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)[C@H](CC3)O)COC(=O)N
InChI	InChI	1.03	InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1
InChIKey	InChI	1.03	NILHUXIFTLLDPJ-AVGUDYQDSA-N

Related Resource References

Resource Name	Reference
PubChem	156830, 92029436

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.