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- ChemComp-M5U: dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: M5U
NameName: dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate)
Synonyms: methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1. ...Synonyms: methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate

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Chemical information

Composition
Formula: C38H42N2O12 / Number of atoms: 94 / Formula weight: 718.746 / Formal charge: 0
Others

8ahm

Type: non-polymer / PDB classification: HETAIN / Three letter code: M5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AHM
History
Create componentJul 22, 2022
Initial releaseNov 16, 2022
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

CACTVS 3.385COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[CH]([CH](O)C=CC)C(=O)OC
OpenEye OEToolkits 3.1.0.0CC=CC(C(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C(C=CC)O)C(=O)OC)C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H]([C@@H](O)\C=C\C)[C@@H]1C\C=C/C=C/C=C/c2occ(n2)C(=O)O[C@@H](C\C=C/C=C/C=C/c3occ(n3)C(=O)O1)[C@H]([C@@H](O)\C=C\C)C(=O)OC
OpenEye OEToolkits 3.1.0.0C/C=C/[C@H](O)[C@H](C(=O)OC)[C@H]1OC(=O)c2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C=C/C=C\C1)[C@@H](C(=O)OC)[C@@H](O)/C=C/C

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InChI

InChI 1.06InChI=1S/C38H42N2O12/c1-5-17-27(41)33(37(45)47-3)29-19-13-9-7-11-15-22-32-40-26(24-50-32)36(44)52-30(34(38(46)48-4)28(42)18-6-2)20-14-10-8-12-16-21-31-39-25(23-49-31)35(43)51-29/h5-18,21-24,27-30,33-34,41-42H,19-20H2,1-4H3/b11-7+,12-8+,13-9-,14-10-,17-5+,18-6+,21-16+,22-15+/t27-,28-,29-,30-,33-,34-/m0/s1

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InChIKey

InChI 1.06ILLJCNVLLYJJLU-RNYWGXLASA-N

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PDB entries

Showing all 1 items

PDB-8ahm:
Crystal structure of tubulin in complex with C(13)/C(13')-Bis-Desmethyl-Disorazole Z

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