YVU

5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine

Created:	2023-02-24
Last modified:	2023-04-26

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2 entries where YVU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	60
Aromatic Bond Count	16

2D diagram of YVU

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Chemical Component Summary
Name	5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
Systematic Name (OpenEye OEToolkits)	1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-(phenylmethyl)urea
Formula	C₂₀ H₂₅ N₇ O₄ S
Molecular Weight	459.522
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)NCc2ccccc2)C(O)C1O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC(=O)NCc4ccccc4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.06	InChI=1S/C20H25N7O4S/c21-17-14-18(25-10-24-17)27(11-26-14)19-16(29)15(28)13(31-19)9-32-7-6-22-20(30)23-8-12-4-2-1-3-5-12/h1-5,10-11,13,15-16,19,28-29H,6-9H2,(H2,21,24,25)(H2,22,23,30)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.06	UTFOOFWJWOBJJY-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
PubChem	168007537

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.