BioLiP

PDB

BioLiP

PDB CCD ID:

PGG

Number of entries in BioLiP:

Chemical formula:

C12 H15 N2 O8 P

InChI:

InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

InChIKey:

WLNKGRQBMNPVSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCC(=O)NCC(=O)O)O
CACTVS 3.341	OC(=O)CNC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O
CACTVS 3.341	OC(=O)CNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O

Name:

PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE;
N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOPHOSPHATE

DrugBank:

DB08394

ZINC:

ZINC000002043201

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).