BioLiP

PDB

BioLiP

PDB CCD ID:

3NG

Number of entries in BioLiP:

Chemical formula:

C19 H12 Cl N3 O2

InChI:

InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

InChIKey:

MUOKSQABCJCOPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.370	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24

Name:

5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

ChEMBL:

CHEMBL1230165

DrugBank:

DB15408

ZINC:

ZINC000058638454

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).