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- ChemComp-7H6: (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7H6
NameName: (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C15H24O3 / Number of atoms: 42 / Formula weight: 252.349 / Formal charge: 0
Others

5tpo
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7H6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TPO
History
Create componentOct 25, 2016
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C12(C(CCC1C(C)C)C(O)=O)CC(O)C(C)=CC2
CACTVS 3.385CC(C)[CH]1CC[CH](C(O)=O)[C]12CC=C(C)[CH](O)C2
OpenEye OEToolkits 2.0.6CC1=CCC2(CC1O)C(CCC2C(=O)O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1CC[C@H](C(O)=O)[C@]12CC=C(C)[C@@H](O)C2
OpenEye OEToolkits 2.0.6CC1=CC[C@]2(C[C@@H]1O)[C@@H](CC[C@@H]2C(=O)O)C(C)C

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InChI

InChI 1.03InChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1

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InChIKey

InChI 1.03ZIOMQRRFPWLXDN-XFMPKHEZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.6(1~{S},4~{S},5~{S},9~{S})-8-methyl-9-oxidanyl-1-propan-2-yl-spiro[4.5]dec-7-ene-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6nj7:
11-BETA DEHYDROGENASE ISOZYME 1 IN COMPLEX WITH COLLETOIC ACID

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