W51

6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine

Created:	2020-09-29
Last modified:	2020-12-16

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1 entries where W51 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of W51

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Chemical Component Summary
Name	6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	6-(2-azabicyclo[2.2.2]octan-2-yl)-5-chloranyl-pyrimidin-4-amine
Formula	C₁₁ H₁₅ Cl N₄
Molecular Weight	238.717
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3C2CN(c1c(c(N)ncn1)Cl)C(CC2)C3
SMILES	CACTVS	3.385	Nc1ncnc(N2CC3CCC2CC3)c1Cl
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c(c(n1)N2CC3CCC2CC3)Cl)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc(N2CC3CCC2CC3)c1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc(c(c(n1)N2CC3CCC2CC3)Cl)N
InChI	InChI	1.03	InChI=1S/C11H15ClN4/c12-9-10(13)14-6-15-11(9)16-5-7-1-3-8(16)4-2-7/h6-8H,1-5H2,(H2,13,14,15)/t7-,8+
InChIKey	InChI	1.03	KOPSTLNXEGIBTP-OCAPTIKFSA-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.