Chemical Components in the PDB

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FM9 : Summary

Code

FM9

One-letter code

X

Molecule name

4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
OpenEye OEToolkits 1.7.6 4-fluoranyl-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide

Formula

C18 H18 F N5 O S

Formal charge

0

Molecular weight

371.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C(=O)N(c3nc(c2ncnc(NC(C)C)c2)cs3)C
SMILES CACTVS 3.385 CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)

IUPAC InChI key

WIVGIKIKQHUFOD-UHFFFAOYSA-N
FM9

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-12

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned