BioLiP

PDB

BioLiP

PDB CCD ID:

A1BP9

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2 S

InChI:

InChI=1S/C14H16N4O2S/c15-14(20)10-4-2-6-18(8-10)12(19)7-9-3-1-5-11-13(9)17-21-16-11/h1,3,5,10H,2,4,6-8H2,(H2,15,20)/t10-/m0/s1

InChIKey:

MSPQKNPSTZGBCJ-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cccc2nsnc12
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)nsn2)CC(=O)N3CCC[C@@H](C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)nsn2)CC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3nsnc23
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3nsnc23

Name:

(3S)-1-[(2,1,3-benzothiadiazol-4-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).