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- ChemComp-JH0: 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JH0
NameName: 6-(hydroxy-hexadecanoyl-amino)-2-{[(4S)-2-(2-hydroxy-phenyl)-4,5-dihydro-oxazole-4-carbonyl]-amino}-hexanoic acid 2-[(3S)-1-(tert-butyl-diphenyl-silanyloxy)-2-oxo-azepan-3-ylcarbamoyl]-(1S)-1-methyl-ethyl ester

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Chemical information

Composition
Formula: C58H85N5O10Si / Number of atoms: 159 / Formula weight: 1040.408 / Formal charge: 0
Others

1xz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JH0 / Model coordinates PDB-ID: 1XZ0
History
Create componentJan 21, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O)C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cccc5
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)C4COC(=N4)c5ccccc5O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]4COC(=N4)c5ccccc5O)O

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InChI

InChI 1.03InChI=1S/C58H85N5O10Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-39-53(66)62(70)40-29-27-37-49(60-54(67)50-43-71-55(61-50)47-35-25-26-38-51(47)64)57(69)72-44(2)42-52(65)59-48-36-28-30-41-63(56(48)68)73-74(58(3,4)5,45-31-20-18-21-32-45)46-33-22-19-23-34-46/h18-23,25-26,31-35,38,44,48-50,64,70H,6-17,24,27-30,36-37,39-43H2,1-5H3,(H,59,65)(H,60,67)/t44-,48+,49+,50-/m1/s1

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InChIKey

InChI 1.03MGCJGTIHSOOPSW-SFNGQXEQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate
OpenEye OEToolkits 1.5.0[(2R)-4-[[(3S)-1-(tert-butyl-diphenyl-silyl)oxy-2-oxo-azepan-3-yl]amino]-4-oxo-butan-2-yl] (2S)-6-(hexadecanoyl-hydroxy-amino)-2-[[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]hexanoate

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PDB entries

Showing all 1 items

PDB-1xz0:
Crystal structure of CD1a in complex with a synthetic mycobactin lipopeptide

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