BioLiP

PDB

BioLiP

PDB CCD ID:

7B8

Number of entries in BioLiP:

Chemical formula:

C24 H27 N7 O7 S

InChI:

InChI=1S/C24H27N7O7S/c25-23(34)16-3-1-5-18(13-16)28-22(33)8-7-21(32)26-10-9-19-15-31(30-29-19)12-11-27-39(37,38)20-6-2-4-17(14-20)24(35)36/h1-6,13-15,27H,7-12H2,(H2,25,34)(H,26,32)(H,28,33)(H,35,36)

InChIKey:

MUOMSHSMJCWQFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S](=O)(=O)c3cccc(c3)C(O)=O)nn2)c1
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=O)CCC(=O)NCCc2cn(nn2)CCNS(=O)(=O)c3cccc(c3)C(=O)O)C(=O)N

Name:

3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid

ChEMBL:

CHEMBL5205408

ZINC:

ZINC000584905409

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).