BioLiP

PDB

BioLiP

PDB CCD ID:

UNV

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O6 P2

InChI:

InChI=1S/C8H11NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h1-3H,4-5H2,(H2,10,11,12)(H2,13,14,15)

InChIKey:

BKUBDCZNHKIXPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc2c(nc1)CC(C2)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.370	O[P](O)(=O)C1(Cc2cccnc2C1)[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)C2(Cc1cccnc1C2)P(=O)(O)O

Name:

6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)

ChEMBL:

CHEMBL317313

ZINC:

ZINC000026733744

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).