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- ChemComp-VQA: 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQA
NameName: 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid

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Chemical information

Composition
Formula: C32H40O3 / Number of atoms: 75 / Formula weight: 472.658 / Formal charge: 0
Others

7jyd

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JYD
History
Create componentSep 8, 2020
Modify atom idFeb 23, 2022
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c2ccccc2)C(O)CC3)cc4
CACTVS 3.385O[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28-,29+,32-/m0/s1

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InChIKey

InChI 1.03YGTFMMNUBBGVSN-LBRLCBGXSA-N

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SYSTEMATIC NAME

ACDLabs 12.0110-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
OpenEye OEToolkits 2.0.710-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]decanoic acid

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PDB entries

Showing all 1 items

PDB-7jyd:
Human Liver Receptor Homolog-1 in Complex with 10CA and a Fragment of Tif2

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