BioLiP

PDB

BioLiP

PDB CCD ID:

BH8

Number of entries in BioLiP:

Chemical formula:

C15 H30 N2 O6 P2

InChI:

InChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23)

InChIKey:

GYTSEUQBLYSXFG-UHFFFAOYSA-N

SMILES:

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

Name:

hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

ChEMBL:

CHEMBL2338378

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).