BioLiP

PDB

BioLiP

PDB CCD ID:

K05

Number of entries in BioLiP:

Chemical formula:

C19 H16 N2 O4

InChI:

InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+

InChIKey:

TVOPERZEGKBKAY-RGVLZGJSSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc2ccccc2c1C=NNC(=O)c3ccc(O)c(O)c3
CACTVS 3.341	COc1ccc2ccccc2c1/C=N/NC(=O)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0	COc1ccc2ccccc2c1C=NNC(=O)c3ccc(c(c3)O)O
OpenEye OEToolkits 1.5.0	COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(c3)O)O
ACDLabs 10.04	O=C(c1cc(O)c(O)cc1)N/N=C/c3c2ccccc2ccc3OC

Name:

(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE

ChEMBL:

CHEMBL1233795

DrugBank:

DB08034

ZINC:

ZINC000000074303

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).