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- ChemComp-3G6: (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3G6
NameName: (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)

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Chemical information

Composition
Formula: C22H32O3 / Number of atoms: 57 / Formula weight: 344.488 / Formal charge: 0
Others

4ubt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3G6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UBT
History
Create componentAug 14, 2014
Modify descriptorSep 5, 2014
Initial releaseDec 17, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / 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

ACDLabs 12.01O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
CACTVS 3.385C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O
OpenEye OEToolkits 1.9.2CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
OpenEye OEToolkits 1.9.2C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1

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InChIKey

InChI 1.03QETBTXOVEBTJQH-WAMTXRNCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
OpenEye OEToolkits 1.9.2(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4ubt:
Structure of the C93S variant of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculosis in complex with a steroid and CoA.

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