BioLiP

PDB

BioLiP

PDB CCD ID:

6VJ

Number of entries in BioLiP:

Chemical formula:

C34 H28 O13 S3

InChI:

InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)

InChIKey:

YFNBDSGSCMLGRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.5	c1ccc(cc1)c2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O

Name:

Phenyl-trisulfonatocalix[4]arene

ChEMBL:

CHEMBL2443019

ZINC:

ZINC000096939414

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).