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- ChemComp-TUV: vamorolone -

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Basic information

EntryDatabase: PDB chemical components / ID: TUV
NameName: vamorolone
Synonyms: (8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione

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Chemical information

Composition
Formula: C22H28O4 / Number of atoms: 54 / Formula weight: 356.455 / Formal charge: 0
Others

6w9m

Type: non-polymer / PDB classification: HETAIN / Three letter code: TUV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W9M
History
Create componentApr 1, 2020
Modify nameApr 9, 2020
Modify synonymsApr 9, 2020
Initial releaseNov 4, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 12.01C12(C)C=CC(=O)C=C1CCC4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O
CACTVS 3.385C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)C3=CC[C]2(C)[C]1(O)C(=O)CO
OpenEye OEToolkits 2.0.7CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C

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InChI

InChI 1.03InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18-,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03ZYTXTXAMMDTYDQ-YDOWFDMNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
OpenEye OEToolkits 2.0.7(8~{S},10~{S},13~{S},14~{R},16~{R},17~{R})-10,13,16-trimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-7,8,12,14,15,16-hexahydro-6~{H}-cyclopenta[a]phenanthren-3-one

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PDB entries

Showing all 1 items

PDB-6w9m:
Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with vamorolone and SHP coregulator fragment

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