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- ChemComp-5RH: Cytochalasin B -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RH
NameName: Cytochalasin B
Commenttoxin*YM

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Chemical information

Composition
Formula: C29H37NO5 / Number of atoms: 72 / Formula weight: 479.608 / Formal charge: 0
Others

5eqi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EQI
History
Create componentNov 17, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / LipidMaps / Metabolights / 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

CACTVS 3.385C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O
OpenEye OEToolkits 2.0.4CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)Cc4ccccc4)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCC[C@@H](O)\C=C\C(=O)O[C@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O
OpenEye OEToolkits 2.0.4C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc4ccccc4)C)O)O

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InChI

InChI 1.03InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1

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InChIKey

InChI 1.03GBOGMAARMMDZGR-TYHYBEHESA-N

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PDB entries

Showing all 3 items

PDB-5eqi:
Human GLUT1 in complex with Cytochalasin B

PDB-7wsm:
Cryo-EM structure of human glucose transporter GLUT4 bound to cytochalasin B in lipid nanodiscs

PDB-7wsn:
Cryo-EM structure of human glucose transporter GLUT4 bound to cytochalasin B in detergent micelles

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