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Summary Geometry Related PDB entries

ZJ2

Summary

Name:	4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile
Formula:	C24 H19 N7 O
Formal charge:	0
Formula weight:	421.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile
OpenEye OEToolkits	2.0.7	4-[[8-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenyl]-6-oxidanylidene-5,7-dihydropteridin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc1ncc2NC(=O)CN(c2n1)c1c(C)cc(\C=C\C#N)cc1C
InChI	InChI	1.06	InChI=1S/C24H19N7O/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-14-21(32)29-20-13-27-24(30-23(20)31)28-19-7-5-17(12-26)6-8-19/h3-8,10-11,13H,14H2,1-2H3,(H,29,32)(H,27,28,30)/b4-3+
InChIKey	InChI	1.06	QRFWWEONRMHITJ-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(/C=C/C#N)cc(C)c1N2CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES	CACTVS	3.385	Cc1cc(C=CC#N)cc(C)c1N2CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1N2CC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1N2CC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)C=CC#N

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PDB entries from 2024-07-10

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