BioLiP

PDB

BioLiP

PDB CCD ID:

ZZK

Number of entries in BioLiP:

Chemical formula:

C19 H15 N3 O3

InChI:

InChI=1S/C19H15N3O3/c20-18-15(11-4-6-12(7-5-11)19(21)23)8-13(9-22-18)14-2-1-3-16-17(14)25-10-24-16/h1-9H,10H2,(H2,20,22)(H2,21,23)

InChIKey:

UBOGEBHIZSQBBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N
OpenEye OEToolkits 1.6.1	c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc4)C(=O)N
CACTVS 3.352	NC(=O)c1ccc(cc1)c2cc(cnc2N)c3cccc4OCOc34

Name:

4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE

ChEMBL:

CHEMBL590335

ZINC:

ZINC000045338211

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).