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Summary Geometry Related PDB entries

A1A7Z

Summary

Name:	(2S)-2-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
Formula:	C14 H14 N4 O
Formal charge:	0
Formula weight:	254.287 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc21)c1ccccc1
InChI	InChI	1.06	InChI=1S/C14H14N4O/c19-8-12(10-4-2-1-3-5-10)18-14-11-6-7-15-13(11)16-9-17-14/h1-7,9,12,19H,8H2,(H2,15,16,17,18)/t12-/m1/s1
InChIKey	InChI	1.06	IPVGUCNFSVUJNP-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)c3ccccc3
SMILES	CACTVS	3.385	OC[CH](Nc1ncnc2[nH]ccc12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(CO)Nc2c3cc[nH]c3ncn2

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