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- ChemComp-RKS: methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: RKS
NameName: methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate
Synonyms: 2,3-catecholamide bis-lysine(hydroxamate) methyl ester

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Chemical information

Composition
Formula: C24H36N4O10 / Number of atoms: 74 / Formula weight: 540.563 / Formal charge: 0
Others

3hwe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HWE
History
Create componentJun 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.352COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O
OpenEye OEToolkits 1.7.0CC(=O)N(CCCC[C@H](C(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WXZHDJXCVBLPHY-MOPGFXCFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3hwe:
Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-BisHaCam

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