BioLiP

PDB

BioLiP

PDB CCD ID:

A1BC8

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O3 S

InChI:

InChI=1S/C12H12N4O3S/c1-19-10-6-20-5-7(10)8-4-16(15-14-8)9-2-3-11(17)13-12(9)18/h4-6,9H,2-3H2,1H3,(H,13,17,18)/t9-/m0/s1

InChIKey:

SKUSCUALKIOIST-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cscc1c2cn(nn2)C3CCC(=O)NC3=O
ACDLabs 14.52	COc1cscc1c1nnn(c1)C1CCC(=O)NC1=O
CACTVS 3.385	COc1cscc1c2cn(nn2)[CH]3CCC(=O)NC3=O
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	COc1cscc1c2cn(nn2)[C@H]3CCC(=O)NC3=O

Name:

(3S)-3-[(4M)-4-(4-methoxythiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione

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).