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- ChemComp-MNZ: (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: MNZ
NameName: (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

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Chemical information

Composition
Formula: C20H28O4 / Number of atoms: 52 / Formula weight: 332.434 / Formal charge: 0
Others

6t6r

Type: non-polymer / PDB classification: HETAIN / Three letter code: MNZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T6R
History
Create componentOct 18, 2019
Initial releaseMar 18, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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[CH](O)[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3
OpenEye OEToolkits 2.0.7CC1CC(C2(C(C1(C)CCc3ccoc3)CCC=C2C(=O)O)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O)C)O

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InChI

InChI 1.03InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m1/s1

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InChIKey

InChI 1.03XWKYXEIGWQYOCY-KWLVRGKZSA-N

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PDB entries

Showing all 1 items

PDB-6t6r:
Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

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