Chemical Components in the PDB

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X49 : Summary

Code

X49

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 (4~{R})-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-[4,4,4-tris(fluoranyl)butyl]pyrrolidin-2-one

Formula

C16 H18 F6 N4 O2 S

Formal charge

0

Molecular weight

444.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)CCCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
SMILES CACTVS 3.385 COCc1sc2nc(c(CN3C[CH](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCCC(F)(F)F
Canonical SMILES CACTVS 3.385 COCc1sc2nc(c(CN3C[C@H](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@@H](CC3=O)CCCC(F)(F)F

IUPAC InChI

InChI=1S/C16H18F6N4O2S/c1-28-8-11-24-26-10(13(16(20,21)22)23-14(26)29-11)7-25-6-9(5-12(25)27)3-2-4-15(17,18)19/h9H,2-8H2,1H3/t9-/m1/s1

IUPAC InChI key

RBBCVRVBYUAJOO-SECBINFHSA-N
X49

wwPDB Information

Atom count

47 (29 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