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Summary Geometry Related PDB entries

A1DXK

Summary

Name:	(2R)-2-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol
Formula:	C11 H15 Cl N4 O
Formal charge:	0
Formula weight:	254.716 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2[NH]c(Cl)cc21
InChI	InChI	1.06	InChI=1S/C11H15ClN4O/c1-6(2)8(4-17)15-10-7-3-9(12)16-11(7)14-5-13-10/h3,5-6,8,17H,4H2,1-2H3,(H2,13,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	XVVWFVXBUYPHMK-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(Cl)cc12
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(Cl)cc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)Cl

262513

PDB entries from 2026-11-04

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