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BioLiP Library

PDB CCD ID: EQ7
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O)Cl)Nc3ccc(cc3Cl)Cl
CACTVS 3.385CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O
ACDLabs 12.01C(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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