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Summary Geometry Related PDB entries

A1A9S

Summary

Name:	(2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C16 H18 N4 O
Formal charge:	0
Formula weight:	282.34 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccccc1CC(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C16H18N4O/c1-11-4-2-3-5-12(11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m1/s1
InChIKey	InChI	1.06	MNBIKBPOZXHABD-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1C[C@H](CO)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	Cc1ccccc1C[CH](CO)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1CC(CO)Nc2c3cc[nH]c3ncn2

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