BioLiP

PDB

BioLiP

PDB CCD ID:

IMB

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O6 P2

InChI:

InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)

InChIKey:

JPVMIOWESIQIGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O
CACTVS 3.341	O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O

Name:

[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
(3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE

ChEMBL:

CHEMBL291727

ZINC:

ZINC000024666638

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).