BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1Z

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O2 S

InChI:

InChI=1S/C12H16N4O2S/c13-11(17)7-2-1-5-16(6-7)12(18)8-3-4-9-10(8)14-15-19-9/h7-8H,1-6H2,(H2,13,17)/t7-,8+/m0/s1

InChIKey:

FSHIEOXXSXYCQT-JGVFFNPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCc3snnc23
OpenEye OEToolkits 3.1.0.0	C1C[C@@H](CN(C1)C(=O)[C@H]2CCc3c2nns3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1CCc2snnc21
OpenEye OEToolkits 3.1.0.0	C1CC(CN(C1)C(=O)C2CCc3c2nns3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCc3snnc23

Name:

(3S)-1-[(4R)-5,6-dihydro-4H-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]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).