BioLiP

PDB

BioLiP

PDB CCD ID:

FOQ

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O5 P

InChI:

InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m0/s1

InChIKey:

AMWIPWYKSYZXGB-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)N(CCC(c1ccncc1)P(=O)(O)O)O
OpenEye OEToolkits 1.7.6	CC(=O)N(CC[C@@H](c1ccncc1)P(=O)(O)O)O
CACTVS 3.370	CC(=O)N(O)CC[CH](c1ccncc1)[P](O)(O)=O
CACTVS 3.370	CC(=O)N(O)CC[C@@H](c1ccncc1)[P](O)(O)=O
ACDLabs 12.01	O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C

Name:

[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid

ZINC:

ZINC000095584105

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).