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- ChemComp-IV1: (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IV1
NameName: (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol

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Chemical information

Composition
Formula: C32H50O4 / Number of atoms: 86 / Formula weight: 498.737 / Formal charge: 0
Others

7zfx

Type: non-polymer / PDB classification: HETAIN / Three letter code: IV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZFX
History
Create componentApr 13, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC=C2C[CH](O)C[CH](O)C2=C)c1
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cc(cc(c1)C=CC=C2CC(CC(C2=C)O)O)CCCCCC(C)(C)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(\C=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)c1
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cc(cc(c1)/C=C/C=C\2/C[C@H](C[C@@H](C2=C)O)O)CCCCCC(C)(C)O)O

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InChI

InChI 1.06InChI=1S/C32H50O4/c1-24-28(22-29(33)23-30(24)34)16-12-15-27-20-25(13-8-6-10-17-31(2,3)35)19-26(21-27)14-9-7-11-18-32(4,5)36/h12,15-16,19-21,29-30,33-36H,1,6-11,13-14,17-18,22-23H2,2-5H3/b15-12+,28-16-/t29-,30+/m1/s1

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InChIKey

InChI 1.06KAXCFKOQLQAHBM-UHLYCMHWSA-N

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PDB entries

Showing all 1 items

PDB-7zfx:
VDR complex with Aromatic-D-Ring Analog

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