BioLiP

PDB

BioLiP

PDB CCD ID:

ZBS

Number of entries in BioLiP:

Chemical formula:

C26 H26 N6 O2 S2

InChI:

InChI=1S/C26H26N6O2S2/c33-21(14-17-8-3-1-4-9-17)27-25-31-29-23(35-25)19-12-7-13-20(16-19)24-30-32-26(36-24)28-22(34)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,27,31,33)(H,28,32,34)/t19-,20-/m0/s1

InChIKey:

CZRVPWLXPUBTMI-PMACEKPBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(cc1)CC(=O)Nc2nnc(s2)[C@H]3CCC[C@@H](C3)c4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385	O=C(Cc1ccccc1)Nc2sc(nn2)[CH]3CCC[CH](C3)c4sc(NC(=O)Cc5ccccc5)nn4
OpenEye OEToolkits 2.0.5	c1ccc(cc1)CC(=O)Nc2nnc(s2)C3CCCC(C3)c4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385	O=C(Cc1ccccc1)Nc2sc(nn2)[C@H]3CCC[C@@H](C3)c4sc(NC(=O)Cc5ccccc5)nn4

Name:

2-phenyl-~{N}-[5-[(1~{S},3~{S})-3-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamide

ChEMBL:

CHEMBL4466771

ZINC:

ZINC000219752308

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).