BioLiP

PDB

BioLiP

PDB CCD ID:

F70

Number of entries in BioLiP:

Chemical formula:

C18 H11 N O4

InChI:

InChI=1S/C18H11NO4/c19-9-10-22-18(21)13-7-5-12(6-8-13)17-11-15(20)14-3-1-2-4-16(14)23-17/h1-8,11H,10H2

InChIKey:

VHZDBQAQWIEXCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC#N)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N
CACTVS 3.370	O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2

Name:

cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate

ChEMBL:

CHEMBL2431803

ZINC:

ZINC000003138108

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).