BioLiP

PDB

BioLiP

PDB CCD ID:

BH5

Number of entries in BioLiP:

Chemical formula:

C20 H40 N2 O7 P2

InChI:

InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)

InChIKey:

BWBSGQBVVSKFMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@](O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370	CCCCCCCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
ACDLabs 12.01	[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370	CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1

Name:

hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

ChEMBL:

CHEMBL2338367

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).