Chemical Components in the PDB

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VXK : Summary

Code

VXK

One-letter code

X

Molecule name

5-bromo-N-propylthiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-N-propylthiophene-3-carboxamide
OpenEye OEToolkits 2.0.7 5-bromanyl-~{N}-propyl-thiophene-3-carboxamide

Formula

C8 H10 Br N O S

Formal charge

0

Molecular weight

248.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC)c1csc(Br)c1
SMILES CACTVS 3.385 CCCNC(=O)c1csc(Br)c1
SMILES OpenEye OEToolkits 2.0.7 CCCNC(=O)c1cc(sc1)Br
Canonical SMILES CACTVS 3.385 CCCNC(=O)c1csc(Br)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCNC(=O)c1cc(sc1)Br

IUPAC InChI

InChI=1S/C8H10BrNOS/c1-2-3-10-8(11)6-4-7(9)12-5-6/h4-5H,2-3H2,1H3,(H,10,11)

IUPAC InChI key

WVFORFDVRAXIRI-UHFFFAOYSA-N
VXK

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned