A4G

[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

Created:	2017-07-05
Last modified:	2017-09-13

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1 entries where A4G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	10

2D diagram of A4G

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Chemical Component Summary
Name	[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(3~{R})-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Formula	C₁₃ H₁₈ N₄ O
Molecular Weight	246.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3
SMILES	CACTVS	3.385	Cc1c[nH]c2ncnc(N3CCC[CH](CO)C3)c12
SMILES	OpenEye OEToolkits	2.0.6	Cc1c[nH]c2c1c(ncn2)N3CCCC(C3)CO
Canonical SMILES	CACTVS	3.385	Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CO
InChI	InChI	1.03	InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1
InChIKey	InChI	1.03	YDGQZYCXWPQCTM-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	129900195
ChEMBL	CHEMBL4086173

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.