Chemical Components in the PDB

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MX8 : Summary

Code

MX8

One-letter code

X

Molecule name

4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

Formula

C18 H28 N2 O4

Formal charge

0

Molecular weight

336.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(=O)NO
SMILES OpenEye OEToolkits 2.0.7 CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NO
Canonical SMILES CACTVS 3.385 CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)NO

IUPAC InChI

InChI=1S/C18H28N2O4/c1-4-5-6-7-12-24-15-10-8-14(9-11-15)17(21)19-16(13(2)3)18(22)20-23/h8-11,13,16,23H,4-7,12H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1

IUPAC InChI key

GUGHZGUQZCBZHP-INIZCTEOSA-N
MX8

wwPDB Information

Atom count

52 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-28

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned