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Summary Geometry Related PDB entries

A1PRL

Summary

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(O)(CNc1ncnc2[NH]ccc21)c1ccccc1
InChI	InChI	1.06	InChI=1S/C15H16N4O/c1-15(20,11-5-3-2-4-6-11)9-17-14-12-7-8-16-13(12)18-10-19-14/h2-8,10,20H,9H2,1H3,(H2,16,17,18,19)/t15-/m1/s1
InChIKey	InChI	1.06	KCXYMRHTARTJSM-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@](O)(CNc1ncnc2[nH]ccc12)c3ccccc3
SMILES	CACTVS	3.385	C[C](O)(CNc1ncnc2[nH]ccc12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@](CNc1c2cc[nH]c2ncn1)(c3ccccc3)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CNc1c2cc[nH]c2ncn1)(c3ccccc3)O

262513

PDB entries from 2026-11-04

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