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- ChemComp-OSO: stemmadenine acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: OSO
NameName: stemmadenine acetate
Synonyms: methyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate

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Chemical information

Composition
Formula: C23H29N2O4 / Number of atoms: 58 / Formula weight: 397.487 / Formal charge: 1
Others

8b25

Type: non-polymer / PDB classification: HETAIN / Three letter code: OSO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B25
History
Create componentSep 19, 2022
Initial releaseOct 19, 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)[C]1(COC(C)=O)[CH]2CC[NH+](CCc3c1[nH]c4ccccc34)CC2=CC
OpenEye OEToolkits 3.1.0.0CC=C1C[NH+]2CCc3c4ccccc4[nH]c3C(C1CC2)(COC(=O)C)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N@@H+](CCc3c1[nH]c4ccccc34)C\C2=C\C
OpenEye OEToolkits 3.1.0.0CC=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@]([C@H]1CC2)(COC(=O)C)C(=O)OC

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InChI

InChI 1.06InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1

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InChIKey

InChI 1.06ZNCUMLJVNWXVLT-ISNKGDJGSA-O

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PDB entries

Showing all 1 items

PDB-8b25:
Dihydroprecondylocarpine acetate synthase 2 from Tabernanthe iboga - stemmadenine acetate bound structure

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