Chemical Components in the PDB

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G2W : Summary

Code

G2W

One-letter code

X

Molecule name

3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide

Formula

C22 H22 F N5 O2

Formal charge

0

Molecular weight

407.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F
Canonical SMILES CACTVS 3.385 CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F

IUPAC InChI

InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)

IUPAC InChI key

MFAKJGXMORSMIX-UHFFFAOYSA-N
G2W

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-03

Last modified at

2022-11-25

Status

Released

Obsoleted

Not Assigned