BioLiP

PDB

BioLiP

PDB CCD ID:

KC5

Number of entries in BioLiP:

Chemical formula:

C20 H15 Cl2 N O4

InChI:

InChI=1S/C20H15Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+

InChIKey:

GOSOFAONCKLXHN-UKTHLTGXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O
CACTVS 3.385	COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1

Name:

(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one

ChEMBL:

CHEMBL1970784

ZINC:

ZINC000005487838

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).