BioLiP

PDB

BioLiP

PDB CCD ID:

A1JB1

Number of entries in BioLiP:

Chemical formula:

C28 H26 N6 O8 S2

InChI:

InChI=1S/C28H26N6O8S2/c1-41-19-7-11-21(12-8-19)43(37,38)33(17-27-29-31-32-30-27)25-15-16-26(24-6-4-3-5-23(24)25)34(18-28(35)36)44(39,40)22-13-9-20(42-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,35,36)(H,29,30,31,32)

InChIKey:

PKLJOBSFVPZDAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)N(Cc2[nH]nnn2)c3ccc(c4c3cccc4)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(Cc3[nH]nnn3)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc25

Name:

2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid

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).