BioLiP

PDB

BioLiP

PDB CCD ID:

K9H

Number of entries in BioLiP:

Chemical formula:

C17 H31 N O7 P2

InChI:

InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)

InChIKey:

CXNUSEYMNGPVLV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1
ACDLabs 12.01	O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OCCCCCCCCCC)c1
OpenEye OEToolkits 1.7.2	CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O

Name:

{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)

ChEMBL:

CHEMBL492471

ZINC:

ZINC000049878385

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).