X6L

2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one

Created:	2014-04-02
Last modified:	2015-01-28

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1 entries where X6L is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of X6L

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Chemical Component Summary
Name	2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-8-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
Formula	C₁₉ H₁₅ N₅ O₂ S
Molecular Weight	377.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2ccc(c1ccccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4
SMILES	CACTVS	3.385	NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N
InChI	InChI	1.03	InChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)
InChIKey	InChI	1.03	JPQMPGXXKRYOGX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566684, 86583011
ChEMBL	CHEMBL3359158

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.