BioLiP

PDB

BioLiP

PDB CCD ID:

OCU

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O8 S2

InChI:

InChI=1S/C22H23N3O8S2/c23-15-2-1-3-16(11-15)34(30,31)24-6-8-25(9-7-24)35(32,33)22-13-21(29)20(28)12-17(22)14-4-5-18(26)19(27)10-14/h1-5,10-13,26-29H,6-9,23H2

InChIKey:

RKRYYZNPSXXWRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4
ACDLabs 12.01	O=S(=O)(c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)N

Name:

(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol

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).