Chemical Components in the PDB

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AXI : Summary

Code

AXI

One-letter code

X

Molecule name

AXITINIB

Synonyms

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide
OpenEye OEToolkits 1.7.6 N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl]sulfanyl]benzamide

Formula

C22 H18 N4 O S

Formal charge

0

Molecular weight

386.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2
SMILES CACTVS 3.370 CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)C=Cc4ccccn4
SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3C=Cc4ccccn4
Canonical SMILES CACTVS 3.370 CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)\C=C\c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4

IUPAC 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+

IUPAC InChI key

RITAVMQDGBJQJZ-FMIVXFBMSA-N
AXI

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-24

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned