BioLiP

PDB

BioLiP

PDB CCD ID:

H11

Number of entries in BioLiP:

Chemical formula:

C15 H26 N2 O S

InChI:

InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1

InChIKey:

SBTHYUAUBLEDJY-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCC1(C(=O)N=C(S1)NC2CCCCCCC2)C
ACDLabs 10.04	O=C1N=C(SC1(CCC)C)NC2CCCCCCC2
OpenEye OEToolkits 1.5.0	CCC[C@]1(C(=O)N=C(S1)NC2CCCCCCC2)C
CACTVS 3.341	CCC[C]1(C)SC(=NC1=O)NC2CCCCCCC2
CACTVS 3.341	CCC[C@]1(C)SC(=NC1=O)NC2CCCCCCC2

Name:

(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one

DrugBank:

DB07866

ZINC:

ZINC000014978727

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).