BioLiP

PDB

BioLiP

PDB CCD ID:

O9K

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O3 S

InChI:

InChI=1S/C13H20N2O3S/c1-8(2)11(14-4)5-12(18-9(3)17)13-15-10(6-16)7-19-13/h6-8,11-12,14H,5H2,1-4H3/t11-,12-/m1/s1

InChIKey:

QIMGLCHKHZYHQD-VXGBXAGGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@H](C[C@@H](OC(C)=O)c1scc(C=O)n1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C[C@H](c1nc(cs1)C=O)OC(=O)C)NC
CACTVS 3.385	CN[CH](C[CH](OC(C)=O)c1scc(C=O)n1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C(CC(c1nc(cs1)C=O)OC(=O)C)NC

Name:

[(1~{R},3~{R})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate

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).