BioLiP

PDB

BioLiP

PDB CCD ID:

PNB

Number of entries in BioLiP:

Chemical formula:

C13 H17 N2 O8 P

InChI:

InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)

InChIKey:

LNMNPGKCSJFAGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]
ACDLabs 10.04	O=C(O)CNC(=O)CCCP(=O)(OCc1ccc(cc1)[N+]([O-])=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CO[P@](=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]
CACTVS 3.341	OC(=O)CNC(=O)CCC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O
CACTVS 3.341	OC(=O)CNC(=O)CCC[P@@](O)(=O)OCc1ccc(cc1)[N+]([O-])=O

Name:

4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE

DrugBank:

DB08409

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).