Chemical Components in the PDB

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FUE : Summary

Code

FUE

One-letter code

X

Molecule name

2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one

Formula

C32 H36 F N5 O2

Formal charge

0

Molecular weight

541.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](CN1)CN5Cc6ccccc6C5=O
SMILES OpenEye OEToolkits 2.0.6 CC1CN(C(CN1)CN2Cc3ccccc3C2=O)CC(=O)N4CC(c5c4cc(cn5)Cc6ccc(cc6)F)(C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@H](CN1)CN5Cc6ccccc6C5=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CN([C@H](CN1)CN2Cc3ccccc3C2=O)CC(=O)N4CC(c5c4cc(cn5)Cc6ccc(cc6)F)(C)C

IUPAC InChI

InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1

IUPAC InChI key

XYDGOXJJDFKAAT-QFQXNSOFSA-N
FUE

wwPDB Information

Atom count

76 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-30

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned