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- ChemComp-TH2: TESTOSTERONE HEMISUCCINATE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TH2
NameName: testosterone hemisuccinate
Synonyms: 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID

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Chemical information

Composition
Formula: C23H32O5 / Number of atoms: 60 / Formula weight: 388.497 / Formal charge: 0
Others

2cbo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TH2 / Model coordinates PDB-ID: 2CBO
History
Create componentJan 6, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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

ACDLabs 10.04O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34C

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C

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InChI

InChI 1.03InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1

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InChIKey

InChI 1.03CJQNBXFUHQZFOE-VYAQIDIUSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-oxo-4-{[(8alpha,10alpha,13alpha,14beta,17alpha)-3-oxoandrost-4-en-17-yl]oxy}butanoic acid
OpenEye OEToolkits 1.5.04-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

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PDB entries

Showing all 3 items

PDB-2cbo:
Crystal structure of the neocarzinostatin 3Tes24 mutant bound to testosterone hemisuccinate.

PDB-2cbq:
Crystal structure of the neocarzinostatin 1Tes15 mutant bound to testosterone hemisuccinate.

PDB-2cbt:
Crystal structure of the neocarzinostatin 4Tes1 mutant bound testosterone hemisuccinate.

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