Chemical Components in the PDB

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38E : Summary

Code

38E

One-letter code

X

Molecule name

(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.9.2 (5Z)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2,3-dimethyl-imidazol-4-one

Formula

C12 H10 F2 N2 O2

Formal charge

0

Molecular weight

252.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2
SMILES CACTVS 3.385 CN1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C
SMILES OpenEye OEToolkits 1.9.2 CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C
Canonical SMILES CACTVS 3.385 CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C
Canonical SMILES OpenEye OEToolkits 1.9.2 CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C

IUPAC InChI

InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-

IUPAC InChI key

ZDDIJYXDUBFLID-YHYXMXQVSA-N
38E

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-03

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned