Chemical Components in the PDB

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C87 : Summary

Code

C87

One-letter code

X

Molecule name

Momelotinib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide

Formula

C23 H22 N6 O2

Formal charge

0

Molecular weight

414.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
Canonical SMILES CACTVS 3.385 O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N

IUPAC InChI

InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

IUPAC InChI key

ZVHNDZWQTBEVRY-UHFFFAOYSA-N
C87

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-18

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned