BioLiP

PDB

BioLiP

PDB CCD ID:

EQ7

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl3 N3 O4

InChI:

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:

LRTXIQCBQIKIOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O)Cl)Nc3ccc(cc3Cl)Cl
CACTVS 3.385	CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O
ACDLabs 12.01	C(=O)(CC(C)C)C=2C(c1c(ccc(c1NC=2Nc3ccc(cc3Cl)Cl)Cl)N(=O)=O)=O

Name:

8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one

ChEMBL:

CHEMBL2012449

ZINC:

ZINC000084603744

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).