ChemComp-TH2: TESTOSTERONE HEMISUCCINATE

Basic information

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

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 component	Jan 6, 2006
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 13, 2021

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Details

SMILES

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

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: CJQNBXFUHQZFOE-VYAQIDIUSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 4-oxo-4-{[(8alpha,10alpha,13alpha,14beta,17alpha)-3-oxoandrost-4-en-17-yl]oxy}butanoic acid
• OpenEye OEToolkits 1.5.0: 4-[[(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

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.