60O

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

Created:	2016-01-12
Last modified:	2016-04-13

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1 entries where 60O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	1
Bond Count	71
Aromatic Bond Count	16

2D diagram of 60O

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Chemical Component Summary
Name	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
Formula	C₂₆ H₃₃ N₅ O₂
Molecular Weight	447.573
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)OCC2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cc(c3cccc(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)OC[C@H]2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
InChI	InChI	1.03	InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1
InChIKey	InChI	1.03	UTHVKVUADCCITP-KAGYGMCKSA-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.