5X8

S-adenosyl-L-cysteine

Created:	2015-12-17
Last modified:	2016-04-06

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4 entries where 5X8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	5
Bond Count	45
Aromatic Bond Count	10

2D diagram of 5X8

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Chemical Component Summary
Name	S-adenosyl-L-cysteine
Systematic Name (OpenEye OEToolkits)	(2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid
Formula	C₁₃ H₁₈ N₆ O₅ S
Molecular Weight	370.384
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCC(C(=O)O)N)O)O)N
Canonical SMILES	CACTVS	3.385	N[C@@H](CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)O)N)O)O)N
InChI	InChI	1.03	InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
InChIKey	InChI	1.03	RVFHZLGRQFCOKV-MACXSXHHSA-N

Related Resource References

Resource Name	Reference
PubChem	54287559
ChEBI	CHEBI:90134

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.