BioLiP

PDB

BioLiP

PDB CCD ID:

3TI

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O2

InChI:

InChI=1S/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+

InChIKey:

KPLUVIWNJYXFQT-WOJGMQOQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc3ccc(\N=C\c1c2c(ccc1O)cccc2)cc3
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)ccc(c2C=Nc3ccc(cc3)O)O
CACTVS 3.370	Oc1ccc(cc1)N=Cc2c(O)ccc3ccccc23
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)ccc(c2/C=N/c3ccc(cc3)O)O

Name:

1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol

ChEMBL:

CHEMBL3191236

ZINC:

ZINC000100248218

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).