BioLiP

PDB

BioLiP

PDB CCD ID:

U5E

Number of entries in BioLiP:

Chemical formula:

C14 H13 N O S

InChI:

InChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)

InChIKey:

ADOUOUVBTDMDIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1cc2c(s1)-c3ccccc3CC2
CACTVS 3.385	CNC(=O)c1sc2c(CCc3ccccc23)c1

Name:

N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide;
N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide

ChEMBL:

CHEMBL1560359

ZINC:

ZINC000001405579

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).