7PS

2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide

Created:	2016-11-28
Last modified:	2017-12-06

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1 entries where 7PS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	5

2D diagram of 7PS

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Chemical Component Summary
Name	2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
Systematic Name (OpenEye OEToolkits)	2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]-~{N}-methyl-ethanamide
Formula	C₈ H₁₀ N₆ O₂ S
Molecular Weight	254.269
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O
SMILES	CACTVS	3.385	CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N
Canonical SMILES	CACTVS	3.385	CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N
InChI	InChI	1.03	InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
InChIKey	InChI	1.03	MKEVUZQIEYSSFO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135567307, 127050032
ChEMBL	CHEMBL3819615

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.