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- ChemComp-GO3: Gossypol -

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Basic information

EntryDatabase: PDB chemical components / ID: GO3
NameName: Gossypol

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Chemical information

Composition
Formula: C30H30O8 / Number of atoms: 68 / Formula weight: 518.554 / Formal charge: 0
Others

7fe8
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FE8
History
Create componentAug 3, 2021
Modify synonymsAug 27, 2021
Initial releaseJul 26, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / LipidMaps / 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)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(c(c2C(C)C)O)O)C=O)c(c1c3c(cc4c(c3O)c(c(c(c4C(C)C)O)O)C=O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(c(c2C(C)C)O)O)C=O)c(c1c3c(cc4c(c3O)c(c(c(c4C(C)C)O)O)C=O)C)O

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InChI

InChI 1.03InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

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InChIKey

InChI 1.03QBKSWRVVCFFDOT-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7yjj:
Human Cytosolic 10-formyltetrahydrofolate dehydrogenase and Gossypol complex

PDB-8gy6:
Structure of SARS-CoV-2 RNA-dependent RNA polymerase with gossypol binding

PDB-9iov:
Gossypol bound lactate dehydrogenase A

PDB-9ufy:
Cryo-EM structure of HA21-bound alpha-synuclein fibril polymorph 6A6B

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