Chemical Components in the PDB

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VRX : Summary

Code

VRX

One-letter code

X

Molecule name

(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-({(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)ethanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino]-2-(4-fluorophenyl)ethanoic acid

Formula

C18 H15 F N2 O4 S

Formal charge

0

Molecular weight

374.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC1=NC(=O)C(\S1)=C\c2oc(cc2)CC)c3ccc(F)cc3
SMILES CACTVS 3.341 CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.5.0 CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)O
Canonical SMILES CACTVS 3.341 CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O

IUPAC InChI

InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1

IUPAC InChI key

RNEACARJKXYVND-MZLJFPOFSA-N
VRX

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned