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Summary Geometry Related PDB entries

A1A5A

Summary

Name:	(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C15 H16 N4 O
Formal charge:	0
Formula weight:	268.314 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H16N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h1-7,10,12,20H,8-9H2,(H2,16,17,18,19)/t12-/m1/s1
InChIKey	InChI	1.06	UFJRTIGEGHHQOH-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@H](CO)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2

248636

PDB entries from 2026-02-04

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