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- ChemComp-3H3: 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3H3
NameName: 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione

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Chemical information

Composition
Formula: C26H35NO6 / Number of atoms: 68 / Formula weight: 457.559 / Formal charge: 0
Others

4u4r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3H3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U4R
History
Create componentAug 19, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 22, 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=C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=O)C=CCCC=CC=CC2C)C)C
CACTVS 3.385C[CH]1C=CC=CCCC=CC(=O)O[CH]1C(C)=C[CH](C)C(=O)C[CH](O)CC2CC(=O)NC(=O)C2
OpenEye OEToolkits 1.9.2CC1C=CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C(/C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2
OpenEye OEToolkits 1.9.2C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)O)/C

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InChI

InChI 1.03InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4-,10-8+,11-9+,19-12+/t17-,18-,21+,26+/m0/s1

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InChIKey

InChI 1.03OYOKHBHOTQDIPM-UGGBQLGDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
OpenEye OEToolkits 1.9.24-[(E,2R,5S)-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxidanylidene-1-oxacyclododeca-4,6,10-trien-2-yl]-2-oxidanyl-4-oxidanylidene-oct-6-enyl]piperidine-2,6-dione

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PDB entries

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mRNA decoding in human is kinetically and structurally distinct from bacteria (GA state)

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mRNA decoding in human is kinetically and structurally distinct from bacteria (AC state)

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