BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOK

Number of entries in BioLiP:

Chemical formula:

C26 H24 N6 O9 S

InChI:

InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1

InChIKey:

WDJHHCAKBRKCLW-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=N)N)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)S(=O)(=O)N)CC(=O)N[C@@H](CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=N)N)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)S(=O)(=O)N)CC(=O)NC(CC(=O)O)C(=O)O
CACTVS 3.385	NC(=N)c1ccc2nc([nH]c2c1)c3cc(CC(=O)N[CH](CC(O)=O)C(O)=O)cc(c3O)c4cc(ccc4O)[S](N)(=O)=O
CACTVS 3.385	NC(=N)c1ccc2nc([nH]c2c1)c3cc(CC(=O)N[C@@H](CC(O)=O)C(O)=O)cc(c3O)c4cc(ccc4O)[S](N)(=O)=O

Name:

PCI-27483;
(2-(5-(6-carbamimidoyl-1H-benzo[d]imidazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl)acetyl)-L-aspartic acid;
(2~{S})-2-[2-[3-(6-carbamimidoyl-1~{H}-benzimidazol-2-yl)-4-oxidanyl-5-(2-oxidanyl-5-sulfamoyl-phenyl)phenyl]ethanoylamino]butanedioic acid

ChEMBL:

CHEMBL4297315

DrugBank:

DB13000

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).