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- ChemComp-1TA: Triamcinolone acetonide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1TA
NameName: Triamcinolone acetonide
Synonyms: (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

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Chemical information

Composition
Formula: C24H31FO6 / Number of atoms: 62 / Formula weight: 434.498 / Formal charge: 0
Others

5ufs

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 1TA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UFS
History
Create componentJan 18, 2017
Initial releaseApr 26, 2017
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 12.01C1(=O)C=CC2(C)C(=C1)CCC3C2(C(O)CC4(C)C3CC5C4(C(CO)=O)OC(C)(C)O5)F
CACTVS 3.385CC1(C)O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[C]4(F)[CH](O)C[C]3(C)[C]2(O1)C(=O)CO
OpenEye OEToolkits 2.0.6CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
OpenEye OEToolkits 2.0.6C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O

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InChI

InChI 1.03InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

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InChIKey

InChI 1.03YNDXUCZADRHECN-JNQJZLCISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
OpenEye OEToolkits 2.0.6(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoranyl-6,6,9,13-tetramethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

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PDB entries

Showing all 1 items

PDB-5ufs:
X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with triamcinolone acetonide and SHP coregulator fragment

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