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Summary Geometry Related PDB entries

A1A61

Summary

Name:	[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
Formula:	C15 H20 N4 O2
Formal charge:	0
Formula weight:	288.345 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CN1c1ncnc3[NH]ccc31)CCOCC2
InChI	InChI	1.06	InChI=1S/C15H20N4O2/c20-8-11-7-15(2-5-21-6-3-15)9-19(11)14-12-1-4-16-13(12)17-10-18-14/h1,4,10-11,20H,2-3,5-9H2,(H,16,17,18)/t11-/m0/s1
InChIKey	InChI	1.06	SUOQSJFVCUYJSL-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	OC[CH]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)C[C@H]3CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)CC3CO

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