Chemical Components in the PDB

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VXR : Summary

Code

VXR

One-letter code

X

Molecule name

(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(1H-1,2,3,4-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one

Formula

C18 H15 F N6 O2 S

Formal charge

0

Molecular weight

398.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=O)C(\S3)=C\c4oc(cc4)CC
SMILES CACTVS 3.341 CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.5.0 CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c4[nH]nnn4
Canonical SMILES CACTVS 3.341 CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)c4[nH]nnn4

IUPAC InChI

InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

IUPAC InChI key

BKZOQCGDCHOGOQ-MZLJFPOFSA-N
VXR

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned