BioLiP

PDB

BioLiP

PDB CCD ID:

A1BN8

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O2 S

InChI:

InChI=1S/C15H16N2O2S/c16-15(19)10-5-6-14(18)17(7-10)8-11-9-20-13-4-2-1-3-12(11)13/h1-4,9-10H,5-8H2,(H2,16,19)/t10-/m0/s1

InChIKey:

YMUMSINAPOHSTF-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2csc3ccccc23
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2csc3ccccc23
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1csc2ccccc21
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c(cs2)CN3C[C@H](CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c(cs2)CN3CC(CCC3=O)C(=O)N

Name:

(3S)-1-[(1-benzothiophen-3-yl)methyl]-6-oxopiperidine-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).