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- ChemComp-J6C: Miltiradiene -

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Basic information

EntryDatabase: PDB chemical components / ID: J6C
NameName: Miltiradiene
Synonyms: (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene

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Chemical information

Composition
Formula: C20H32 / Number of atoms: 52 / Formula weight: 272.468 / Formal charge: 0
Others

7cb9

Type: non-polymer / PDB classification: HETAIN / Three letter code: J6C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CB9
History
Create componentApr 13, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / Rhea / 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 3.385CC(C)C1=CCC2=C(CC[CH]3C(C)(C)CCC[C]23C)C1
OpenEye OEToolkits 2.0.7CC(C)C1=CCC2=C(C1)CCC3C2(CCCC3(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1
OpenEye OEToolkits 2.0.7CC(C)C1=CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C

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InChI

InChI 1.03InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1

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InChIKey

InChI 1.03BGVUIJDZTQIJIO-AZUAARDMSA-N

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PDB entries

Showing all 1 items

PDB-7cb9:
CYP76AH1/miltiradiene from Salvia miltiorrhiza

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