BioLiP

PDB

BioLiP

PDB CCD ID:

A1MDB

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O2 S

InChI:

InChI=1S/C18H22N4O2S/c19-16(23)13-4-1-3-12(9-13)11-21-15-6-2-5-14(10-15)17(24)22-18-20-7-8-25-18/h1,3-4,7-9,14-15,21H,2,5-6,10-11H2,(H2,19,23)(H,20,22,24)/t14-,15+/m0/s1

InChIKey:

IQLRBEZTUOTUQI-LSDHHAIUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)N)CNC2CCCC(C2)C(=O)Nc3nccs3
CACTVS 3.385	NC(=O)c1cccc(CN[C@@H]2CCC[C@@H](C2)C(=O)Nc3sccn3)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)N)CN[C@@H]2CCC[C@@H](C2)C(=O)Nc3nccs3
CACTVS 3.385	NC(=O)c1cccc(CN[CH]2CCC[CH](C2)C(=O)Nc3sccn3)c1

Name:

3-[[[(1~{R},3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)cyclohexyl]amino]methyl]benzamide

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).