Chemical Components in the PDB

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X99 : Summary

Code

X99

One-letter code

X

Molecule name

2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.5.0 2-[3-[(2S)-4,4-difluoro-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-3-oxo-propyl]isoindole-1,3-dione

Formula

C20 H21 F2 N3 O4

Formal charge

0

Molecular weight

405.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4(F)CC(C(=O)N1CCCC1)N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4
SMILES CACTVS 3.341 FC1(F)C[CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4CCCC4)(F)F
Canonical SMILES CACTVS 3.341 FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(C[C@H]3C(=O)N4CCCC4)(F)F

IUPAC InChI

InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1

IUPAC InChI key

ZSXNPAWXICXNGZ-HNNXBMFYSA-N
X99

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-09

Last modified at

2020-08-12

Status

Released

Obsoleted

Not Assigned