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Summary Geometry Related PDB entries

A1A8H

Summary

Name:	[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol
Formula:	C14 H18 N4 O
Formal charge:	0
Formula weight:	258.319 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(7~{S})-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CCC2)CN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C14H18N4O/c19-7-10-6-14(3-1-4-14)8-18(10)13-11-2-5-15-12(11)16-9-17-13/h2,5,9-10,19H,1,3-4,6-8H2,(H,15,16,17)/t10-/m0/s1
InChIKey	InChI	1.06	JKDCXEJVKAHQHT-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	OC[CH]1CC2(CCC2)CN1c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCC4)C[C@H]3CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCC4)CC3CO

248335

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