Chemical Components in the PDB

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50D : Summary

Code

50D

One-letter code

X

Molecule name

2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile

Formula

C23 H26 F2 N6 O

Formal charge

0

Molecular weight

440.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5
SMILES OpenEye OEToolkits 1.9.2 c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5
Canonical SMILES CACTVS 3.385 FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5

IUPAC InChI

InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)

IUPAC InChI key

RHFIAUKMKYHHFA-UHFFFAOYSA-N
50D

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-07

Last modified at

2015-10-09

Status

Released

Obsoleted

Not Assigned