BioLiP

PDB

BioLiP

PDB CCD ID:

AXI

Number of entries in BioLiP:

Chemical formula:

C22 H18 N4 O S

InChI:

InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+

InChIKey:

RITAVMQDGBJQJZ-FMIVXFBMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4ccccn4)c2
CACTVS 3.385	CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C=C\c4ccccn4)c2
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4
ACDLabs 12.01	O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4

Name:

AXITINIB;
N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE

ChEMBL:

CHEMBL1289926

DrugBank:

DB06626

ZINC:

ZINC000003816287

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).