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- ChemComp-CX7: Cotylenol -

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Basic information

EntryDatabase: PDB chemical components / ID: CX7
NameName: Cotylenol
Synonyms: (1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a

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Chemical information

Composition
Formula: C21H34O4 / Number of atoms: 59 / Formula weight: 350.492 / Formal charge: 0
Others

3sp5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SP5
History
Create componentJul 6, 2011
Initial releaseMay 4, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O)C(C2CC3)C)C
CACTVS 3.370COC[C]1(O)CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(CC[C]3(C)C=C12)C(C)C
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(CCC(=C3C(C1O)O)C(C)C)C)(COC)O

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SMILES CANONICAL

CACTVS 3.370COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O)C(C)C)C)(COC)O

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InChI

InChI 1.03InChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1

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InChIKey

InChI 1.03AKKFAKCBIIOLLX-LQQINCHMSA-N

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PDB entries

Showing all 1 items

PDB-3sp5:
Crystal structure of human 14-3-3 sigma C38V/N166H in complex with TASK-3 peptide and stabilizer Cotylenol

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