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Summary Geometry Related PDB entries

A1A66

Summary

Name:	[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol
Formula:	C13 H16 N4 O
Formal charge:	0
Formula weight:	244.292 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(6~{S})-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CC2)CN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H16N4O/c18-6-9-5-13(2-3-13)7-17(9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9,18H,2-3,5-7H2,(H,14,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	ZUCSUEFHNVYEEE-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1CC2(CC2)CN1c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	OC[CH]1CC2(CC2)CN1c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC4)C[C@H]3CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC4)CC3CO

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