BioLiP

PDB

BioLiP

PDB CCD ID:

4SH

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O3 S

InChI:

InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26)

InChIKey:

JZNVWORYNPPJSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC4)CCCC3
CACTVS 3.370	O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4
ACDLabs 12.01	O=C(c1c3c(sc1NC(=O)CN2CCOCC2)CCCC3)NCc4ccccc4

Name:

N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

ZINC:

ZINC000020419017

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).