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- ChemComp-TCI: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: TCI
NameName: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
Synonyms: Tetrahydrocannabinol

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Chemical information

Composition
Formula: C21H30O2 / Number of atoms: 53 / Formula weight: 314.462 / Formal charge: 0
Others

3ls4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TCI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LS4
History
Create componentFeb 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 3.352CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
OpenEye OEToolkits 1.7.0CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O

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SMILES CANONICAL

CACTVS 3.352CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
OpenEye OEToolkits 1.7.0CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O

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InChI

InChI 1.03InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

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InChIKey

InChI 1.03CYQFCXCEBYINGO-IAGOWNOFSA-N

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PDB entries

Showing all 7 items

3ls4

6mp4

7m6m

7m6o

7m6q

7p4j

9plj

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