BioLiP

PDB

BioLiP

PDB CCD ID:

69V

Number of entries in BioLiP:

Chemical formula:

C25 H25 N7 O3 S2

InChI:

InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)

InChIKey:

BAGWZESOKRULGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
ACDLabs 12.01	N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O
OpenEye OEToolkits 2.0.4	c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5

Name:

2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

ChEMBL:

CHEMBL3770889

ZINC:

ZINC000584904669

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).