Chemical Components in the PDB

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MVT : Summary

Code

MVT

One-letter code

X

Molecule name

3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

Formula

C19 H18 F3 N3 O2 S2

Formal charge

0

Molecular weight

441.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F
Canonical SMILES CACTVS 3.385 CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F

IUPAC InChI

InChI=1S/C19H18F3N3O2S2/c1-11(2)17(12-4-3-5-13(20)6-12)10-18-23-24-19(28-18)25-29(26,27)16-8-14(21)7-15(22)9-16/h3-9,11,17H,10H2,1-2H3,(H,24,25)/t17-/m1/s1

IUPAC InChI key

KRNZQAQFIHQJIO-QGZVFWFLSA-N
MVT

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

2019-10-25

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned