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- ChemComp-UAM: Amicoumacin A -

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Basic information

EntryDatabase: PDB chemical components / ID: UAM
NameName: Amicoumacin A

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Chemical information

Composition
Formula: C20H29N3O7 / Number of atoms: 59 / Formula weight: 423.46 / Formal charge: 0
Others

4rb5
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UAM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RB5
History
Create componentSep 25, 2014
Initial releaseOct 15, 2014
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 12.01O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(cccc1O)C2)CC(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](O)[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C(=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N)N)O)O

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InChI

InChI 1.03InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1

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InChIKey

InChI 1.03DCPWYLSPIAHJFU-YKRRISCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4S)-4-amino-2,3-dihydroxy-N~1~-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}hexanediamide (non-preferred name)
OpenEye OEToolkits 1.7.6(2S,3S,4S)-4-azanyl-N-[(1S)-3-methyl-1-[(3S)-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-3-yl]butyl]-2,3-bis(oxidanyl)hexanediamide

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PDB entries

Showing all 5 items

PDB-4w2f:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with amicoumacin, mRNA and three deacylated tRNAs in the A, P and E sites

PDB-5i4l:
Crystal structure of Amicoumacin A bound to the yeast 80S ribosome

PDB-6sul:
Amicoumacin kinase AmiN in complex with AMP-PNP, Mg2+ and Ami

PDB-6sum:
Amicoumacin kinase hAmiN in complex with AMP-PNP, MG2+ and Ami

PDB-6sun:
Amicoumacin kinase hAmiN in complex with AMP-PNP, Ca2+ and Ami

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