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Summary Geometry Related PDB entries

A1DUT

Summary

Name:	(3S)-2,4-dimethyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol
Formula:	C13 H20 N4 O
Formal charge:	0
Formula weight:	248.324 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(Nc1ncnc2[NH]ccc21)C(C)(C)O
InChI	InChI	1.06	InChI=1S/C13H20N4O/c1-8(2)10(13(3,4)18)17-12-9-5-6-14-11(9)15-7-16-12/h5-8,10,18H,1-4H3,(H2,14,15,16,17)/t10-/m0/s1
InChIKey	InChI	1.06	FIOVZZDGLCJDMZ-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)C(C)(C)O
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](C(C)(C)O)Nc1c2cc[nH]c2ncn1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(C(C)(C)O)Nc1c2cc[nH]c2ncn1

262513

PDB entries from 2026-11-04

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