BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKB

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O4

InChI:

InChI=1S/C21H24N4O4/c26-19(25-29)6-4-2-1-3-5-10-23-20-16-9-11-22-13-17(16)15-8-7-14(21(27)28)12-18(15)24-20/h7-9,11-13,29H,1-6,10H2,(H,23,24)(H,25,26)(H,27,28)

InChIKey:

RLZROBMWZRHTER-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)O)nc(c3c2cncc3)NCCCCCCCC(=O)NO
CACTVS 3.385	ONC(=O)CCCCCCCNc1nc2cc(ccc2c3cnccc13)C(O)=O

Name:

5-[[8-(oxidanylamino)-8-oxidanylidene-octyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;
5-[[8-(hydroxyamino)-8-oxooctyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

ChEMBL:

CHEMBL4650838

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).