BioLiP

PDB

BioLiP

PDB CCD ID:

3LH

Number of entries in BioLiP:

Chemical formula:

C25 H21 N5 O2

InChI:

InChI=1S/C25H21N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h4-14H,3H2,1-2H3,(H,27,28)(H,29,31)

InChIKey:

FGMGIQHLZVOAHB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCC(=O)Nc1cc(ccc1C)N2c3c4cc(ccc4ncc3C=CC2=O)c5c[nH]nc5
ACDLabs 12.01	O=C(Nc1c(ccc(c1)N3c2c5c(ncc2C=CC3=O)ccc(c4cnnc4)c5)C)CC
CACTVS 3.385	CCC(=O)Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5

Name:

N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide

ZINC:

ZINC000584904636

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).