BioLiP

PDB

BioLiP

PDB CCD ID:

KI3

Number of entries in BioLiP:

Chemical formula:

C15 H12 N2 O2 S

InChI:

InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18)

InChIKey:

PNCPOBGZUHFDDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)N)O
ACDLabs 12.01	Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N
CACTVS 3.385	Cc1cc(O)nc2sc(c(N)c12)C(=O)c3ccccc3

Name:

3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol

ChEMBL:

CHEMBL5492540

ZINC:

ZINC000009065200

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).