BioLiP

PDB

BioLiP

PDB CCD ID:

A1L5X

Number of entries in BioLiP:

Chemical formula:

C20 H15 N O8 S2

InChI:

InChI=1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)

InChIKey:

BQVLLTHCZQAJNH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(cc2cc(Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)ccc12)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Nc3ccc4c(c3)cc(cc4O)S(=O)(=O)O)cc(cc2O)S(=O)(=O)O

Name:

Rhoduline Acid;
NSC-37203

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).