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- ChemComp-MNK: (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: MNK
NameName: (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one

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Chemical information

Composition
Formula: C15H18O3 / Number of atoms: 36 / Formula weight: 246.302 / Formal charge: 0
Others

3qlh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QLH
History
Create componentFeb 3, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

ACDLabs 12.01O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C
CACTVS 3.370CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
OpenEye OEToolkits 1.7.0CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C

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SMILES CANONICAL

CACTVS 3.370CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
OpenEye OEToolkits 1.7.0CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=C)C

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InChI

InChI 1.03InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1

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InChIKey

InChI 1.03XZCVMNQLRNHDOD-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
OpenEye OEToolkits 1.7.0(3S)-7,9-dihydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-8-one

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PDB entries

Showing all 1 items

PDB-3qlh:
HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket

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