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- ChemComp-AJA: (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHYL-6A,7,10,... -

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Basic information

EntryDatabase: PDB chemical components / ID: AJA
NameName: (6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6A,7,10,10A-tetrahydro-6H-benzo[C]chromene-9-carboxylic acid
Synonyms: AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID

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Chemical information

Composition
Formula: C25H36O4 / Number of atoms: 65 / Formula weight: 400.551 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJA / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 2, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C(O)C3=CCC1C(c2c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3
CACTVS 3.341CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=CC[CH]3C(C)(C)Oc2c1)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)C(=O)O)(C)C)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)C(=O)O)(C)C)O

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InChI

InChI 1.03InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

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InChIKey

InChI 1.03YCHYFHOSGQABSW-RTBURBONSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid
OpenEye OEToolkits 1.5.0(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2om9:
Ajulemic acid, a synthetic cannabinoid bound to PPAR gamma

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