BioLiP

PDB

BioLiP

PDB CCD ID:

A1B83

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O S

InChI:

InChI=1S/C16H13N3OS/c20-16(15-7-13-14(21-15)2-1-5-18-13)19-12-4-3-10-8-17-9-11(10)6-12/h1-7,17H,8-9H2,(H,19,20)

InChIKey:

YHOOYPROOXBLEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc(s2)C(=O)Nc3ccc4c(c3)CNC4)nc1
CACTVS 3.385	O=C(Nc1ccc2CNCc2c1)c3sc4cccnc4c3
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cc2ncccc2s1

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)thieno[3,2-b]pyridine-2-carboxamide

ChEMBL:

CHEMBL5604944

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).