BioLiP

PDB

BioLiP

PDB CCD ID:

O8H

Number of entries in BioLiP:

Chemical formula:

C22 H22 I N7 O4 S2

InChI:

InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2

InChIKey:

WXICWMCKWJCJBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(nn4)CNS(=O)(=O)c5ccc(cc5)I
ACDLabs 12.01	Ic1ccc(cc1)S(=O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c4sccc4)CC5
CACTVS 3.370	Ic1ccc(cc1)[S](=O)(=O)NCc2cn(CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2

Name:

4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide

ChEMBL:

CHEMBL1234901

ZINC:

ZINC000058638413

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).