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Summary Geometry Related PDB entries

A1DS2

Summary

Name:	(2S)-2-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropan-1-ol
Formula:	C15 H17 N5 O
Formal charge:	0
Formula weight:	283.328 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1nc2[NH]ccc2c(n1)NC(Cc1ccccc1)CO
InChI	InChI	1.06	InChI=1S/C15H17N5O/c16-15-19-13-12(6-7-17-13)14(20-15)18-11(9-21)8-10-4-2-1-3-5-10/h1-7,11,21H,8-9H2,(H4,16,17,18,19,20)/t11-/m0/s1
InChIKey	InChI	1.06	ZXUPAVPNWKTGOV-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2[nH]ccc2c(N[C@H](CO)Cc3ccccc3)n1
SMILES	CACTVS	3.385	Nc1nc2[nH]ccc2c(N[CH](CO)Cc3ccccc3)n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@@H](CO)Nc2c3cc[nH]c3nc(n2)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3nc(n2)N

262513

PDB entries from 2026-11-04

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