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- ChemComp-I8E: Tetrahydrocannabivarin -

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Basic information

EntryDatabase: PDB chemical components / ID: I8E
NameName: Tetrahydrocannabivarin
Synonyms: (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol; THCV; THV; O-4394; GWP42004

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Chemical information

Composition
Formula: C19H26O2 / Number of atoms: 47 / Formula weight: 286.409 / Formal charge: 0
Others

8sp8

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SP8
History
Create componentMay 4, 2023
Initial releaseAug 23, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / GtoPharmacology / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1
CACTVS 3.385CCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
OpenEye OEToolkits 2.0.7CCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
OpenEye OEToolkits 2.0.7CCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O

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InChI

InChI 1.06InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1

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InChIKey

InChI 1.06ZROLHBHDLIHEMS-HUUCEWRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol
OpenEye OEToolkits 2.0.7(6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-propyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromen-1-ol

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PDB entries

Showing all 3 items

PDB-8sp8:
Human TRP channel TRPV6 in cNW30 nanodiscs inhibited by tetrahydrocannabivarin (THCV)

PDB-8v6l:
Open-state cryo-EM structure of human TRPV3 in presence of tetrahydrocannabivarin (THCV) in cNW30 nanodiscs

PDB-8v6m:
Inactivated-state cryo-EM structure of human TRPV3 in presence of tetrahydrocannabivarin (THCV) in cNW30 nanodiscs

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