BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITR

Number of entries in BioLiP:

Chemical formula:

C19 H14 N4 O4 S

InChI:

InChI=1S/C19H14N4O4S/c24-16(21-12-7-5-11(6-8-12)18(25)26)10-28-19-23-22-17(27-19)14-9-20-15-4-2-1-3-13(14)15/h1-9,20H,10H2,(H,21,24)(H,25,26)

InChIKey:

DHEYLYPADJBRNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(NC(=O)CSc2oc(nn2)c3c[nH]c4ccccc34)cc1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)c3nnc(o3)SCC(=O)Nc4ccc(cc4)C(=O)O

Name:

4-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoylamino]benzoic acid;
4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

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).