Chemical Components in the PDB

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A0T : Summary

Code

A0T

One-letter code

X

Molecule name

[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone

Formula

C19 H21 F4 N5 O3

Formal charge

0

Molecular weight

443.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F

IUPAC InChI

InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)

IUPAC InChI key

XCFLWTZSJYBCPF-UHFFFAOYSA-N
A0T

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-09

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned