BioLiP

PDB

BioLiP

PDB CCD ID:

J0V

Number of entries in BioLiP:

Chemical formula:

C19 H18 O6 S

InChI:

InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)

InChIKey:

UJCACMLMPLLRGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C
ACDLabs 12.01	c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3
CACTVS 3.385	Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O

Name:

1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid

ChEMBL:

CHEMBL1621346

ZINC:

ZINC000006069214

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).