BioLiP

PDB

BioLiP

PDB CCD ID:

C1V

Number of entries in BioLiP:

Chemical formula:

C20 H12 N2 O3 S

InChI:

InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)

InChIKey:

CTESJDQKVOEUOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
ACDLabs 12.01	N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O

Name:

3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

ChEMBL:

CHEMBL512504

ZINC:

ZINC000019862631

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).