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Summary Geometry Related PDB entries

A1PRR

Summary

Name:	(2R)-3-methyl-2-{[6-(1,3-thiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
Formula:	C14 H17 N5 O S
Formal charge:	0
Formula weight:	303.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2R)-3-methyl-2-{[6-(1,3-thiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-methyl-2-[[6-(1,3-thiazol-2-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1nccs1
InChI	InChI	1.06	InChI=1S/C14H17N5OS/c1-8(2)11(6-20)19-13-9-5-10(14-15-3-4-21-14)18-12(9)16-7-17-13/h3-5,7-8,11,20H,6H2,1-2H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKey	InChI	1.06	OWNOFPPOZVOCLQ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3sccn3
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3sccn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3nccs3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3nccs3

262513

PDB entries from 2026-11-04

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