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- ChemComp-3T5: (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3T5
NameName: (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
Synonyms: Dexamethasone 21-phosphate

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Chemical information

Composition
Formula: C22H30FO8P / Number of atoms: 62 / Formula weight: 472.441 / Formal charge: 0
Others

3tc5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3T5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TC5
History
Create componentAug 15, 2011
Modify nameAug 23, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01O=P(O)(O)OCC(=O)C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)C3)CC4C)C
CACTVS 3.370C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C

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InChI

InChI 1.03InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03VQODGRNSFPNSQE-CXSFZGCWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.2[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3tc5:
Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives

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