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- ChemComp-76N: 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76N
NameName: 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4- ...Name: 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{H}-pyridin-2-one

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Chemical information

Composition
Formula: C23H29NO6 / Number of atoms: 59 / Formula weight: 415.479 / Formal charge: 0
Others

7wuy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 76N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WUY
History
Create componentFeb 18, 2022
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C(O)C(=CNC3=O)[C]4(O)CC[CH](O)[CH]5O[CH]45
OpenEye OEToolkits 2.0.7CC1C=CC2CCCCC2C1C(=O)C3=C(C(=CNC3=O)C4(CCC(C5C4O5)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(O)C(=CNC3=O)[C@]4(O)CC[C@H](O)[C@@H]5O[C@H]45
OpenEye OEToolkits 2.0.7C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(C(=CNC3=O)[C@@]4(CC[C@@H]([C@H]5[C@@H]4O5)O)O)O

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InChI

InChI 1.03InChI=1S/C23H29NO6/c1-11-6-7-12-4-2-3-5-13(12)16(11)19(27)17-18(26)14(10-24-22(17)28)23(29)9-8-15(25)20-21(23)30-20/h6-7,10-13,15-16,20-21,25,29H,2-5,8-9H2,1H3,(H2,24,26,28)/t11-,12+,13+,15+,16+,20+,21+,23-/m1/s1

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InChIKey

InChI 1.03RUSZWMAQLWKYIG-NCQRFLIRSA-N

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PDB entries

Showing all 1 items

PDB-7wuy:
The crystal structure of FinI in complex with SAM and fischerin

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