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Summary Geometry Related PDB entries

A1A90

Summary

Name:	(2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C17 H20 N4 O
Formal charge:	0
Formula weight:	296.367 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-(3,4-dimethylphenyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m0/s1
InChIKey	InChI	1.06	UNNCCYZUZPXKGK-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1C
SMILES	CACTVS	3.385	Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1C)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2

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