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- ChemComp-TUS: (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: TUS
NameName: (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one

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Chemical information

Composition
Formula: C23H29NO5 / Number of atoms: 58 / Formula weight: 399.48 / Formal charge: 0
Others

6w9l

Type: non-polymer / PDB classification: HETAIN / Three letter code: TUS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W9L
History
Create componentMar 31, 2020
Initial releaseNov 4, 2020
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C23(C4C(CC1(C5(C(CC1C4CCC2=CC(C=C3)=O)OC(C)=N5)C(CO)=O)C)O)C
CACTVS 3.385CC1=N[C]2([CH](C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[CH]4[CH](O)C[C]23C)O1)C(=O)CO
OpenEye OEToolkits 2.0.7CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO

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SMILES CANONICAL

CACTVS 3.385CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO
OpenEye OEToolkits 2.0.7CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)CO

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InChI

InChI 1.03InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1

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InChIKey

InChI 1.03KENSGCYKTRNIST-RVUAFKSESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
OpenEye OEToolkits 2.0.7(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-6,9,13-trimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

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PDB entries

Showing all 1 items

PDB-6w9l:
Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with deacetylated deflazacort and PGC1a coregulator fragment

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