Chemical Components in the PDB

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G65 : Summary

Code

G65

One-letter code

X

Molecule name

Masitinib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

Formula

C28 H30 N6 O S

Formal charge

0

Molecular weight

498.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

IUPAC InChI

InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)

IUPAC InChI key

WJEOLQLKVOPQFV-UHFFFAOYSA-N
G65

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-21

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned