Chemical Components in the PDB

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E8C : Summary

Code

E8C

One-letter code

X

Molecule name

(2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

Formula

C14 H19 F2 N3 O3

Formal charge

0

Molecular weight

315.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F)F

IUPAC InChI

InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1

IUPAC InChI key

IJLRZCJOVWWKMB-GFCCVEGCSA-N
E8C

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-26

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned