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Summary Geometry Related PDB entries

A1A9R

Summary

Name:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol
Formula:	C12 H13 N5 O S
Formal charge:	0
Formula weight:	275.33 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc12)Cc1nccs1
InChI	InChI	1.06	InChI=1S/C12H13N5OS/c18-6-8(5-10-13-3-4-19-10)17-12-9-1-2-14-11(9)15-7-16-12/h1-4,7-8,18H,5-6H2,(H2,14,15,16,17)/t8-/m0/s1
InChIKey	InChI	1.06	VOXUMPLFLCOCJT-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](Cc1sccn1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1sccn1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](Cc3nccs3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(Cc3nccs3)CO

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