Chemical Components in the PDB

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ONK : Summary

Code

ONK

One-letter code

X

Molecule name

N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide

Synonyms

vinylketone carmaphycin analogue VNK1, single bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
OpenEye OEToolkits 1.7.6 (2S)-N-[(3S,4S)-2,6-dimethyl-3-oxidanyl-hept-1-en-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide

Formula

C27 H50 N4 O5

Formal charge

0

Molecular weight

510.71 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CC(C)C)C(O)C(=C)\C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
SMILES CACTVS 3.370 CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)C(C)=C
SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(=C)C)O
Canonical SMILES CACTVS 3.370 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)=C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C(=C)C)O

IUPAC InChI

InChI=1S/C27H50N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-18,20-21,24-25,34H,6,10-16H2,1-5,7-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1

IUPAC InChI key

KBKIHHNRHOTMRE-NBMBROAQSA-N

Has sub-components

6NA , VAL , QMM
ONK

wwPDB Information

Atom count

86 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-01

Last modified at

2014-01-24

Status

Released

Obsoleted

Not Assigned