BioLiP

PDB

BioLiP

PDB CCD ID:

3QN

Number of entries in BioLiP:

Chemical formula:

C15 H23 N2 O7 P

InChI:

InChI=1S/C15H23N2O7P/c1-10-5-6-11(9-24-25(21,22)23)12(14(10)18)8-17-7-3-2-4-13(16)15(19)20/h5-6,8,13,18H,2-4,7,9,16H2,1H3,(H,19,20)(H2,21,22,23)/b17-8+/t13-/m0/s1

InChIKey:

PWEHKEQDPFXDSM-TVYFDWKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccc(c(c1O)C=NCCCCC(C(=O)O)N)COP(=O)(O)O
CACTVS 3.370	Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O
CACTVS 3.370	Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O
ACDLabs 12.01	O=C(O)C(N)CCCC/N=C/c1c(ccc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.0	Cc1ccc(c(c1O)/C=N/CCCC[C@@H](C(=O)O)N)COP(=O)(O)O

Name:

(E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine

ZINC:

ZINC000066166247

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).