Chemical Components in the PDB

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X3U : Summary

Code

X3U

One-letter code

X

Molecule name

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 (4~{R})-4-[2-chloranyl-2,2-bis(fluoranyl)ethyl]-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

Formula

C14 H14 Cl F5 N4 O2 S

Formal charge

0

Molecular weight

432.797 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
SMILES CACTVS 3.385 COCc1sc2nc(c(CN3C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CC(F)(F)Cl
Canonical SMILES CACTVS 3.385 COCc1sc2nc(c(CN3C[C@H](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl

IUPAC InChI

InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1

IUPAC InChI key

DCXFIOLWWRXEQH-SSDOTTSWSA-N
X3U

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-20

Last modified at

2024-05-17

Status

Released

Obsoleted

Not Assigned