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Summary Geometry Related PDB entries

EQ7

Summary

Name:	8-chloro-2-(2,4-dichloroanilino)-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
Formula:	C20 H16 Cl3 N3 O4
Formal charge:	0
Formula weight:	468.718 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	8-chloro-2-(2,4-dichloroanilino)-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	8-chloranyl-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitro-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)CC(=O)C=1C(=O)c2c(NC=1Nc1ccc(Cl)cc1Cl)c(Cl)ccc2[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C20H16Cl3N3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)
InChIKey	InChI	1.06	LRTXIQCBQIKIOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N+]([O-])=O
SMILES	CACTVS	3.385	CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)[N+](=O)[O-])Cl)Nc3ccc(cc3Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)[N+](=O)[O-])Cl)Nc3ccc(cc3Cl)Cl

254227

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