BioLiP

PDB

BioLiP

PDB CCD ID:

A1L5Z

Number of entries in BioLiP:

Chemical formula:

C21 H16 N2 O9 S2

InChI:

InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)5-11-1-3-13(7-17(11)19)22-21(26)23-14-4-2-12-6-16(34(30,31)32)10-20(25)18(12)8-14/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)

InChIKey:

XUMPVMRAPYSHRQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(cc2ccc(NC(=O)Nc3ccc4cc(cc(O)c4c3)[S](O)(=O)=O)cc12)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(cc2c1cc(cc2O)S(=O)(=O)O)NC(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O)O

Name:

4-oxidanyl-6-[(8-oxidanyl-6-sulfo-naphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid;
NSC-37204

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).