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Summary Geometry Related PDB entries

A1A68

Summary

Name:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol
Formula:	C13 H14 N4 O S
Formal charge:	0
Formula weight:	274.341 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-(thiophen-2-yl)propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-thiophen-2-yl-propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc12)Cc1cccs1
InChI	InChI	1.06	InChI=1S/C13H14N4OS/c18-7-9(6-10-2-1-5-19-10)17-13-11-3-4-14-12(11)15-8-16-13/h1-5,8-9,18H,6-7H2,(H2,14,15,16,17)/t9-/m0/s1
InChIKey	InChI	1.06	PBCUVDASBQODKV-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](Cc1sccc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1sccc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)CC(CO)Nc2c3cc[nH]c3ncn2

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