BioLiP

PDB

BioLiP

PDB CCD ID:

PNC

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O6

InChI:

InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

InChIKey:

UCFVFUIGNWHAJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04	O=C(O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]

Name:

PARA-NITROBENZYL GLUTARYL GLYCINIC ACID

DrugBank:

DB08410

ZINC:

ZINC000002043202

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).