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- ChemComp-8D3: (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8D3
NameName: (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

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Chemical information

Composition
Formula: C25H37BrO2 / Number of atoms: 65 / Formula weight: 449.464 / Formal charge: 0
Others

5xra

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8D3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XRA
History
Create componentJun 12, 2017
Initial releaseJul 12, 2017
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

CACTVS 3.385CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
OpenEye OEToolkits 2.0.6CC1=CCC2C(C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O

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SMILES CANONICAL

CACTVS 3.385CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
OpenEye OEToolkits 2.0.6CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O

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InChI

InChI 1.03InChI=1S/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1

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InChIKey

InChI 1.03SZDVFUZKFPGYEK-WOJBJXKFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{a}~{R},10~{a}~{R})-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol

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PDB entries

Showing all 1 items

PDB-5xra:
Crystal structure of the human CB1 in complex with agonist AM11542

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