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Summary Geometry Related PDB entries

A1BAD

Summary

Name:	(2R)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H15 N5 O
Formal charge:	0
Formula weight:	269.302 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Cc1ccccn1)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C14H15N5O/c20-8-11(7-10-3-1-2-5-15-10)19-14-12-4-6-16-13(12)17-9-18-14/h1-6,9,11,20H,7-8H2,(H2,16,17,18,19)/t11-/m1/s1
InChIKey	InChI	1.06	VBGFGRGDBDIDSQ-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](Cc1ccccn1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1ccccn1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)C[C@H](CO)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)CC(CO)Nc2c3cc[nH]c3ncn2

250359

PDB entries from 2026-03-11

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