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Summary Geometry Related PDB entries

A1CXV

Summary

Name:	(2R)-3-methyl-2-{[(6P)-6-(1,2-thiazol-5-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-{[(6P)-6-(1,2-thiazol-5-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-(1,2-thiazol-5-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)c1ccns1
InChI	InChI	1.06	InChI=1S/C14H17N5OS/c1-8(2)11(6-20)19-14-9-5-10(12-3-4-17-21-12)18-13(9)15-7-16-14/h3-5,7-8,11,20H,6H2,1-2H3,(H2,15,16,18,19)/t11-/m0/s1
InChIKey	InChI	1.06	NTKSDHKEQWTMSF-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3sncc3
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3sncc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccns3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccns3

248942

PDB entries from 2026-02-11

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