BioLiP

PDB

BioLiP

PDB CCD ID:

I9C

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O7 S

InChI:

InChI=1S/C17H13NO7S/c1-25-15(20)8-18-26(23,24)14-7-12-11(6-13(14)19)16(21)9-4-2-3-5-10(9)17(12)22/h2-7,18-19H,8H2,1H3

InChIKey:

ICZKTIFKJAHTGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
ACDLabs 12.01	O=C(OC)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
OpenEye OEToolkits 2.0.7	COC(=O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c3ccccc3C2=O

Name:

methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate

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).