BioLiP

PDB

BioLiP

PDB CCD ID:

8BY

Number of entries in BioLiP:

Chemical formula:

C21 H18 N2 O2

InChI:

InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)

InChIKey:

IDCYKLUUMJIGRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N
OpenEye OEToolkits 2.0.6	CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N
CACTVS 3.385	CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O

Name:

5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide

ChEMBL:

CHEMBL4086222

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).