BioLiP

PDB

BioLiP

PDB CCD ID:

G0X

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl4 N2 O3

InChI:

InChI=1S/C19H14Cl4N2O3/c20-10-6-4-9(5-7-10)8-24-16-14(21)17(25-19(23)15(16)22)18(28)13-11(26)2-1-3-12(13)27/h4-7,26H,1-3,8H2,(H,24,25)

InChIKey:

MQJYIBCWAJRDCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNc2c(c(nc(c2Cl)Cl)C(=O)C3=C(CCCC3=O)O)Cl)Cl
CACTVS 3.385	OC1=C(C(=O)CCC1)C(=O)c2nc(Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl

Name:

3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one

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).