BioLiP

PDB

BioLiP

PDB CCD ID:

1UZ

Number of entries in BioLiP:

Chemical formula:

C16 H9 N O2

InChI:

InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H

InChIKey:

VDQXIGZGRYCKAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
CACTVS 3.370	O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N

Name:

4-(4-oxo-4H-chromen-2-yl)benzonitrile

ChEMBL:

CHEMBL2431802

ZINC:

ZINC000039119560

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).