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- ChemComp-NUL: (1S,2R,3R)-2-[(S)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUL
NameName: (1S,2R,3R)-2-[(S)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol

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Chemical information

Composition
Formula: C20H25NO4 / Number of atoms: 50 / Formula weight: 343.417 / Formal charge: 0
Others

8hxg

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HXG
History
Create componentJan 19, 2023
Initial releaseDec 20, 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 3.385COc1nc2c(C)cccc2cc1[CH](O)[CH]3[CH](O)C=CC(C)(C)[CH]3O
OpenEye OEToolkits 2.0.7Cc1cccc2c1nc(c(c2)C(C3C(C=CC(C3O)(C)C)O)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1nc2c(C)cccc2cc1[C@@H](O)[C@@H]3[C@H](O)C=CC(C)(C)[C@H]3O
OpenEye OEToolkits 2.0.7Cc1cccc2c1nc(c(c2)[C@H]([C@@H]3[C@@H](C=CC([C@H]3O)(C)C)O)O)OC

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InChI

InChI 1.06InChI=1S/C20H25NO4/c1-11-6-5-7-12-10-13(19(25-4)21-16(11)12)17(23)15-14(22)8-9-20(2,3)18(15)24/h5-10,14-15,17-18,22-24H,1-4H3/t14-,15+,17-,18+/m1/s1

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InChIKey

InChI 1.06AYRKTHYXDWJLTM-ATLSCFEFSA-N

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PDB entries

Showing all 1 items

PDB-8hxg:
Crystal structure of AtHPPD-Y14116 complex

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