BioLiP

PDB

BioLiP

PDB CCD ID:

9IP

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O

InChI:

InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)

InChIKey:

PGAWZMRRCVSRIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cncc(c1)c2cccc(CNc3cccnc3N)c2
OpenEye OEToolkits 1.5.0	COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N
ACDLabs 10.04	O(c1cc(cnc1)c2cccc(c2)CNc3cccnc3N)C

Name:

N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

ChEMBL:

CHEMBL220396

DrugBank:

DB07303

ZINC:

ZINC000011525588

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).