BioLiP

PDB

BioLiP

PDB CCD ID:

I7K

Number of entries in BioLiP:

Chemical formula:

C20 H17 N O8 S

InChI:

InChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27)

InChIKey:

GAZMUVGYYAVFHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O)O
ACDLabs 12.01	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O

Name:

1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid

ChEMBL:

CHEMBL5170819

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).