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Summary Geometry Related PDB entries

A1A93

Summary

Name:	(2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C15 H15 I N4 O
Formal charge:	0
Formula weight:	394.21 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Ic1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H15IN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	PKRIPSANROCQGA-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)I
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)I

250835

PDB entries from 2026-03-18

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