BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABR

Number of entries in BioLiP:

Chemical formula:

C10 H7 N O2

InChI:

InChI=1S/C10H7NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,7H,6H2/t7-/m1/s1

InChIKey:

MZZVBVGLGSXYBA-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1[CH](COc2ccccc12)C#N
ACDLabs 12.01	O=C1c2ccccc2OCC1C#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)C(CO2)C#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)[C@@H](CO2)C#N
CACTVS 3.385	O=C1[C@@H](COc2ccccc12)C#N

Name:

(3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile

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).