WD7

N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide

Created:	2020-10-15
Last modified:	2021-03-10

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1 entries where WD7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	5

2D diagram of WD7

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Chemical Component Summary
Name	N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)	1-[2-(1,3-dimethyl-2-oxidanylidene-6-sulfanylidene-purin-7-yl)ethyl]-3-methylsulfonyl-urea
Formula	C₁₁ H₁₆ N₆ O₄ S₂
Molecular Weight	360.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12C(N(C)C(=O)N(C)c1ncn2CCNC(NS(C)(=O)=O)=O)=S
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)c2C1=S
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C)C(=S)N(C1=O)C
Canonical SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)c2C1=S
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C)C(=S)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C11H16N6O4S2/c1-15-8-7(9(22)16(2)11(15)19)17(6-13-8)5-4-12-10(18)14-23(3,20)21/h6H,4-5H2,1-3H3,(H2,12,14,18)
InChIKey	InChI	1.03	CEDCEGLXBVDTJP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804226

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.