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Summary Geometry Related PDB entries

A1A60

Summary

Name:	(2S)-3-(furan-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C13 H14 N4 O2
Formal charge:	0
Formula weight:	258.276 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-3-(furan-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-(furan-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc12)Cc1ccoc1
InChI	InChI	1.06	InChI=1S/C13H14N4O2/c18-6-10(5-9-2-4-19-7-9)17-13-11-1-3-14-12(11)15-8-16-13/h1-4,7-8,10,18H,5-6H2,(H2,14,15,16,17)/t10-/m0/s1
InChIKey	InChI	1.06	DRRISQDXFXMSDV-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](Cc1cocc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1cocc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](Cc3ccoc3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(Cc3ccoc3)CO

251174

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