BioLiP

PDB

BioLiP

PDB CCD ID:

5XX

Number of entries in BioLiP:

Chemical formula:

C24 H24 N8 O2 S2

InChI:

InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1

InChIKey:

XKAUHJUBYCZSGD-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385	O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
CACTVS 3.385	O=C(Cc1ccccc1)Nc2sc(N[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.4	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5

Name:

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

ChEMBL:

CHEMBL3770355

ZINC:

ZINC000584905330

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).