Chemical Components in the PDB

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EZR : Summary

Code

EZR

One-letter code

X

Molecule name

3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
OpenEye OEToolkits 1.5.0 3-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

Formula

C26 H27 N7 O

Formal charge

0

Molecular weight

453.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cc(N)ccc1c2cc3c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C
SMILES CACTVS 3.341 COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N
Canonical SMILES CACTVS 3.341 COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N

IUPAC InChI

InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)

IUPAC InChI key

XONAFDRMWJEXGF-UHFFFAOYSA-N
EZR

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned