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- ChemComp-HVD: (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: HVD
NameName: (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol

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Chemical information

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

6e5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HVD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E5L
History
Create componentJul 23, 2018
Modify value orderJul 24, 2018
Initial releaseFeb 13, 2019
External linksUniChem / ChemSpider / ChEBI / ChEMBL / GtoPharmacology / 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 12.01C=1(CCC(C(C=1)c2c(CCCCC)cc(cc2O)O)\C(=C)C)C
CACTVS 3.385CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C)=C
OpenEye OEToolkits 2.0.6CCCCCc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C
OpenEye OEToolkits 2.0.6CCCCCc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O

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InChI

InChI 1.03InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1

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InChIKey

InChI 1.03YWEZXUNAYVCODW-RBUKOAKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
OpenEye OEToolkits 2.0.64-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

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PDB entries

Showing all 3 items

PDB-6e5l:
Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiol (abn-CBD)

PDB-6e5w:
Crystal structure of human cellular retinol binding protein 3 in complex with abnormal-cannabidiol (abn-CBD)

PDB-6e6k:
Crystal structure of human cellular retinol-binding protein 4 in complex with abnormal-cannabidiol (abn-CBD)

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