BioLiP

PDB

BioLiP

PDB CCD ID:

PLZ

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O7 P

InChI:

InChI=1S/C12H19N2O7P/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20/h5,13,17H,2-4,6-7H2,1H3,(H,15,16)(H2,18,19,20)

InChIKey:

DOHWOHSLOVXAFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(=O)O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CNCCCC(O)=O)c1O
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1CNCCCC(=O)O)C

Name:

4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID

ZINC:

ZINC000013521244

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).