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- ChemComp-8D0: (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanat... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8D0
NameName: (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol

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Chemical information

Composition
Formula: C26H39NO3S / Number of atoms: 70 / Formula weight: 445.658 / Formal charge: 0
Others

5xr8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8D0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XR8
History
Create componentJun 12, 2017
Initial releaseJul 12, 2017
Modify model coordinates codeJan 16, 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

CACTVS 3.385CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1
OpenEye OEToolkits 2.0.7CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
OpenEye OEToolkits 2.0.7CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C

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InChI

InChI 1.03InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1

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InChIKey

InChI 1.03JCIYJYHFBBXSBF-HMXCVIKNSA-N

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PDB entries

Showing all 3 items

PDB-5xr8:
Crystal structure of the human CB1 in complex with agonist AM841

PDB-6kpg:
Cryo-EM structure of CB1-G protein complex

PDB-8wrz:
Cry-EM structure of cannabinoid receptor-beta-arrestin-1 complex

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