BioLiP

PDB

BioLiP

PDB CCD ID:

L2Y

Number of entries in BioLiP:

Chemical formula:

C7 H16 F N2 O P

InChI:

InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m0/s1

InChIKey:

OUJDIWHRYQBZSR-CRALRDPISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCN(CC)C(\C)=N\P(C)(=O)F
OpenEye OEToolkits 2.0.7	CCN(CC)/C(=N/[P@](=O)(C)F)/C
CACTVS 3.385	CCN(CC)C(C)=N[P](C)(F)=O
CACTVS 3.385	CCN(CC)C(C)=N[P@](C)(F)=O
OpenEye OEToolkits 2.0.7	CCN(CC)C(=NP(=O)(C)F)C

Name:

(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride;
A-230 (Nerve agent)

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).