BioLiP

PDB

BioLiP

PDB CCD ID:

A1B56

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2 S2

InChI:

InChI=1S/C15H18N4O2S2/c1-22-10-4-5-11-12(17-8-23-11)13(10)18-15(21)19-6-2-3-9(7-19)14(16)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,16,20)(H,18,21)/t9-/m0/s1

InChIKey:

OGACCXDFDXEPAC-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Nc1c(ccc2scnc12)SC
OpenEye OEToolkits 3.1.0.0	CSc1ccc2c(c1NC(=O)N3CCCC(C3)C(=O)N)ncs2
CACTVS 3.385	CSc1ccc2scnc2c1NC(=O)N3CCC[C@@H](C3)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccc2c(c1NC(=O)N3CCC[C@@H](C3)C(=O)N)ncs2
CACTVS 3.385	CSc1ccc2scnc2c1NC(=O)N3CCC[CH](C3)C(N)=O

Name:

(3S)-N~1~-[5-(methylsulfanyl)-1,3-benzothiazol-4-yl]piperidine-1,3-dicarboxamide

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).