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Summary Geometry Related PDB entries

A1A9I

Summary

Name:	(2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C13 H18 N4 O2
Formal charge:	0
Formula weight:	262.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-[(2~{R})-oxolan-2-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)CC1CCCO1
InChI	InChI	1.06	InChI=1S/C13H18N4O2/c18-7-9(6-10-2-1-5-19-10)17-13-11-3-4-14-12(11)15-8-16-13/h3-4,8-10,18H,1-2,5-7H2,(H2,14,15,16,17)/t9-,10+/m0/s1
InChIKey	InChI	1.06	JGNSONCTDXQGSQ-VHSXEESVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](C[C@H]1CCCO1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](C[CH]1CCCO1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](C[C@H]3CCCO3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3CCCO3)CO

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