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- ChemComp-QA1: Danazol -

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Basic information

EntryDatabase: PDB chemical components / ID: QA1
NameName: Danazol
Synonyms: (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8
Commentmedication*YM

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Chemical information

Composition
Formula: C22H27NO2 / Number of atoms: 52 / Formula weight: 337.455 / Formal charge: 0
Others

6ulb

Type: non-polymer / PDB classification: HETAIN / Three letter code: QA1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ULB
History
Create componentOct 8, 2019
Modify synonymsJun 5, 2020
Initial releaseOct 21, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 12.01C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C
CACTVS 3.385C[C]12Cc3cnoc3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)C#C
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C

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SMILES CANONICAL

CACTVS 3.385C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C

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InChI

InChI 1.03InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03POZRVZJJTULAOH-LHZXLZLDSA-N

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PDB entries

Showing all 1 items

PDB-6ulb:
Sex Hormone-binding globulin mutant E176K in complex with Danazol

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