Chemical Components in the PDB

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D0A : Summary

Code

D0A

One-letter code

X

Molecule name

N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6 ~{N}-(3-fluoranylpyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C17 H10 F4 N6

Formal charge

0

Molecular weight

374.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4
SMILES CACTVS 3.385 Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F
Canonical SMILES CACTVS 3.385 Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F

IUPAC InChI

InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27)

IUPAC InChI key

KNTWBIUWHSYQJE-UHFFFAOYSA-N
D0A

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-10

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned