BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5C

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2 S

InChI:

InChI=1S/C16H20N2O2S/c17-16(20)13-5-2-7-18(10-13)14(19)9-12-4-1-3-11-6-8-21-15(11)12/h1,3-4,13H,2,5-10H2,(H2,17,20)/t13-/m0/s1

InChIKey:

MYWVCJKERPOZPN-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CC(=O)N3CCC[C@@H](C3)C(=O)N)SCC2
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3CCSc23
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CC(=O)N3CCCC(C3)C(=O)N)SCC2
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3CCSc23
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cccc2CCSc12

Name:

(3S)-1-[(2,3-dihydro-1-benzothiophen-7-yl)acetyl]piperidine-3-carboxamide

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).