WWS

3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine

Created:	2020-11-17
Last modified:	2022-07-13

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1 entries where WWS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	16

2D diagram of WWS

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Chemical Component Summary
Name	3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
Systematic Name (OpenEye OEToolkits)	3-[(5-chloranylpyridin-2-yl)methyl]purin-6-amine
Formula	C₁₁ H₉ Cl N₆
Molecular Weight	260.682
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncc(cc1)Cl)CN3C=NC(=C2N=CN=C23)N
SMILES	CACTVS	3.385	Nc1ncn(Cc2ccc(Cl)cn2)c3ncnc13
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N
Canonical SMILES	CACTVS	3.385	Nc1ncn(Cc2ccc(Cl)cn2)c3ncnc13
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N
InChI	InChI	1.03	InChI=1S/C11H9ClN6/c12-7-1-2-8(14-3-7)4-18-6-17-10(13)9-11(18)16-5-15-9/h1-3,5-6H,4,13H2
InChIKey	InChI	1.03	RILIKBFMMNNYNO-UHFFFAOYSA-N

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.