BioLiP

PDB

BioLiP

PDB CCD ID:

N17

Number of entries in BioLiP:

Chemical formula:

C22 H18 N4 O2

InChI:

InChI=1S/C22H18N4O2/c1-16-14-26(15-24-16)19-4-2-3-17(13-19)22(27)25-18-5-7-20(8-6-18)28-21-9-11-23-12-10-21/h2-15H,1H3,(H,25,27)

InChIKey:

TXKSFDQJSFSHRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc2ccc(Oc1ccncc1)cc2)c3cccc(c3)n4cc(nc4)C
OpenEye OEToolkits 1.7.6	Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(cc3)Oc4ccncc4
CACTVS 3.385	Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3

Name:

3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide

ChEMBL:

CHEMBL3931843

ZINC:

ZINC000584905784

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).