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Summary Geometry Related PDB entries

A1A6X

Summary

Name:	[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol
Formula:	C13 H16 N4 O3
Formal charge:	0
Formula weight:	276.291 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(8~{R})-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CN1c1ncnc3[NH]ccc31)OCCO2
InChI	InChI	1.06	InChI=1S/C13H16N4O3/c18-6-9-5-13(19-3-4-20-13)7-17(9)12-10-1-2-14-11(10)15-8-16-12/h1-2,8-9,18H,3-7H2,(H,14,15,16)/t9-/m1/s1
InChIKey	InChI	1.06	KCPPNACDFMGYSX-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2
SMILES	CACTVS	3.385	OC[CH]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(C[C@@H]3CO)OCCO4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC3CO)OCCO4

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PDB entries from 2026-01-28

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