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- ChemComp-83M: N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83M
NameName: N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine

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Chemical information

Composition
Formula: C34H54N6O7 / Number of atoms: 101 / Formula weight: 658.829 / Formal charge: 0
Others

5ubk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 83M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UBK
History
Create componentDec 21, 2016
Initial releaseMar 1, 2017
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 12.01C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc(O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](Cc1ccc(O)cc1)C2=NCC[CH](N2)C(=O)NCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(Cc1ccc(cc1)O)C2=NCCC(N2)C(=O)NCC(=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(cc1)O)C2=NCC[C@H](N2)C(=O)NCC(=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C34H54N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(43)38-27(34(46)47)18-19-31(44)39-28(22-24-14-16-25(41)17-15-24)32-36-21-20-26(40-32)33(45)37-23-29(35)42/h14-17,26-28,41H,2-13,18-23H2,1H3,(H2,35,42)(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t26-,27-,28+/m0/s1

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InChIKey

InChI 1.03DGAYEIHJKULBKL-HZFUHODCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
OpenEye OEToolkits 2.0.6(2~{S})-5-[[(1~{R})-1-[(6~{S})-6-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxidanylidene-2-(tetradecanoylamino)pentanoic acid

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PDB entries

Showing all 1 items

PDB-5ubk:
Inactive S1A/N269D-cpPvdQ mutant in complex with the pyoverdine precursor PVDIq reveals a specific binding pocket for the D-Tyr of this substrate

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