Chemical Components in the PDB

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8H6 : Summary

Code

8H6

One-letter code

X

Molecule name

S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-methyl-3-oxidanylidene-pentanethioate

Formula

C17 H30 N2 O6 S

Formal charge

0

Molecular weight

390.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
Canonical SMILES CACTVS 3.385 CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O

IUPAC InChI

InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1

IUPAC InChI key

JDSOHAIZYDPIDP-RISCZKNCSA-N
8H6

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-07

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned