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Summary Geometry Related PDB entries

A1BAO

Summary

Name:	4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol
Formula:	C15 H16 N4 O2
Formal charge:	0
Formula weight:	284.313 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol
OpenEye OEToolkits	3.1.0.0	4-[(2~{S})-3-oxidanyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H16N4O2/c20-8-11(7-10-1-3-12(21)4-2-10)19-15-13-5-6-16-14(13)17-9-18-15/h1-6,9,11,20-21H,7-8H2,(H2,16,17,18,19)/t11-/m0/s1
InChIKey	InChI	1.06	NXEQPVKQGANEBY-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)O

250835

PDB entries from 2026-03-18

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