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Summary Geometry Related PDB entries

A1EGR

Summary

Name:	3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
Formula:	C28 H25 Cl N8 O4
Formal charge:	0
Formula weight:	573.002 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)
InChIKey	InChI	1.06	PAUITMPCLCEKRE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
SMILES	CACTVS	3.385	COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1CN2/C(=N/c3cc4cn(nc4cc3Cl)C)/NC(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1CN2C(=Nc3cc4cn(nc4cc3Cl)C)NC(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N

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