Chemical Components in the PDB

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8KO : Summary

Code

8KO

One-letter code

X

Molecule name

(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-N-oxidanyl-pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-~{N}-oxidanyl-pentanamide

Formula

C16 H25 N3 O4

Formal charge

0

Molecular weight

323.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(=O)NO
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NO)NC(=O)C(C(Cc1ccccc1)N)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O

IUPAC InChI

InChI=1S/C16H25N3O4/c1-10(2)8-13(15(21)19-23)18-16(22)14(20)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,20,23H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t12-,13+,14+/m1/s1

IUPAC InChI key

PDGKGKXSTPZBJG-RDBSUJKOSA-N
8KO

wwPDB Information

Atom count

48 (23 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