BioLiP

PDB

BioLiP

PDB CCD ID:

B0H

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O2 S

InChI:

InChI=1S/C17H24N4O2S/c1-10-5-11(2)7-21(6-10)8-14-9-24-17(19-14)20-16(22)15-12(3)18-13(4)23-15/h9-11H,5-8H2,1-4H3,(H,19,20,22)/t10-,11+

InChIKey:

CNBKQIUIQRBCJT-PHIMTYICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3CC(CC(C3)C)C
CACTVS 3.385	C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2
OpenEye OEToolkits 2.0.6	Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3C[C@@H](C[C@@H](C3)C)C
CACTVS 3.385	C[CH]1C[CH](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2

Name:

~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

ZINC:

ZINC000073029452

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).