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Summary Geometry Related PDB entries

8MY

Summary

Name:	4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Formula:	C15 H13 N7 O
Formal charge:	0
Formula weight:	307.31 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
OpenEye OEToolkits	2.0.6	4-[[4-azanyl-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
InChI	InChI	1.03	InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)
InChIKey	InChI	1.03	NMBKNACBCUDEER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
SMILES	CACTVS	3.385	Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N

222415

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