BioLiP

PDB

BioLiP

PDB CCD ID:

CBQ

Number of entries in BioLiP:

Chemical formula:

C6 H9 Cl N2 O6 P2

InChI:

InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

InChIKey:

BNMYZGAZFGNKTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O
OpenEye OEToolkits 1.5.0	c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O

Name:

[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
[{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE

ChEMBL:

CHEMBL54714

DrugBank:

DB03649

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).