Chemical Components in the PDB

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RKS : Summary

Code

RKS

One-letter code

X

Molecule name

methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate

Systematic names

ProgramVersionName
ACDLabs 11.02 methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate
OpenEye OEToolkits 1.6.1 methyl (2S)-2-[[(2R)-2-[(2,3-dihydroxyphenyl)carbonylamino]-6-[ethanoyl(hydroxy)amino]hexanoyl]amino]-6-[ethanoyl(hydroxy)amino]hexanoate

Formula

C24 H36 N4 O10

Formal charge

0

Molecular weight

540.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(OC)C(NC(=O)C(NC(=O)c1cccc(O)c1O)CCCCN(O)C(=O)C)CCCCN(O)C(=O)C
SMILES CACTVS 3.352 COC(=O)[CH](CCCCN(O)C(C)=O)NC(=O)[CH](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O
SMILES OpenEye OEToolkits 1.7.0 CC(=O)N(CCCCC(C(=O)NC(CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O
Canonical SMILES CACTVS 3.352 COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)N(CCCC[C@H](C(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O

IUPAC InChI

InChI=1S/C24H36N4O10/c1-15(29)27(36)13-6-4-10-18(25-22(33)17-9-8-12-20(31)21(17)32)23(34)26-19(24(35)38-3)11-5-7-14-28(37)16(2)30/h8-9,12,18-19,31-32,36-37H,4-7,10-11,13-14H2,1-3H3,(H,25,33)(H,26,34)/t18-,19+/m1/s1

IUPAC InChI key

WXZHDJXCVBLPHY-MOPGFXCFSA-N
RKS

wwPDB Information

Atom count

74 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-19

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned