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- ChemComp-MI8: methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16... -

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Basic information

EntryDatabase: PDB chemical components / ID: MI8
NameName: methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl- ...Name: methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate

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Chemical information

Composition
Formula: C29H48N2O5 / Number of atoms: 84 / Formula weight: 504.702 / Formal charge: 0
Others

8hq3

Type: non-polymer / PDB classification: HETAIN / Three letter code: MI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HQ3
History
Create componentDec 23, 2022
Initial releaseOct 25, 2023
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)C[CH](N)C[CH](O)C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)[CH](C)[CH](O1)C=CC
OpenEye OEToolkits 2.0.7CC=CC1C(C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)OC)N)O)N)O)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)C[C@@H](N)C[C@@H](O)/C=C/C(C)=C\[C@H](C)C/C(C)=C/C=C/[C@@H](N)[C@@H]1C[C@@H](O)[C@H](C)[C@@H](O1)\C=C\C
OpenEye OEToolkits 2.0.7C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@@H](/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)OC)N)O)N)O)C

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InChI

InChI 1.06InChI=1S/C29H48N2O5/c1-7-9-27-22(5)26(33)18-28(36-27)25(31)11-8-10-19(2)14-21(4)15-20(3)12-13-24(32)16-23(30)17-29(34)35-6/h7-13,15,21-28,32-33H,14,16-18,30-31H2,1-6H3/b9-7+,11-8+,13-12+,19-10+,20-15-/t21-,22+,23+,24+,25-,26-,27+,28+/m1/s1

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InChIKey

InChI 1.06PLLUXUKFSITXBR-HOMQWXGGSA-N

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PDB entries

Showing all 1 items

PDB-8hq3:
KL1 in complex with CRM1-Ran-RanBP1

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