BioLiP

PDB

BioLiP

PDB CCD ID:

07M

Number of entries in BioLiP:

Chemical formula:

C16 H12 N4 O2 S

InChI:

InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)

InChIKey:

RMZOHPFYZBRDJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3
ACDLabs 12.01	N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3
CACTVS 3.370	Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N

Name:

8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

ChEMBL:

CHEMBL1911701

ZINC:

ZINC000073140046

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).