BioLiP

PDB

BioLiP

PDB CCD ID:

4GA

Number of entries in BioLiP:

Chemical formula:

C9 H19 N2 O7 P2

InChI:

InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1

InChIKey:

JCMWHMYRNYPQAZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC
CACTVS 3.370	CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6	CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O

Name:

1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium

ZINC:

ZINC000095589259

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).