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- ChemComp-82H: Velsecorat -

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Basic information

EntryDatabase: PDB chemical components / ID: 82H
NameName: Velsecorat
Synonyms: 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide; 3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1- ...Synonyms: 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide; 3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide

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Chemical information

Composition
Formula: C32H32F2N4O6 / Number of atoms: 76 / Formula weight: 606.616 / Formal charge: 0
Others

7prx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 82H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PRX
History
Create componentSep 28, 2021
Modify descriptorAug 22, 2022
Initial releaseFeb 8, 2023
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / GtoPharmacology / PubChem / 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

CACTVS 3.385C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[CH]4CCOC4)c5ccc6OCCOc6c5
OpenEye OEToolkits 2.0.7CC(C(c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CCOC4)c5ccc6OCCOc6c5
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F

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InChI

InChI 1.06InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1

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InChIKey

InChI 1.06ZZWJKLGCDHYVMB-BWGXUDETSA-N

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PDB entries

Showing all 2 items

PDB-7prw:
The glucocorticoid receptor in complex with velsecorat, a PGC1a coactivator fragment and sgk 23bp

PDB-7prx:
wildtype ligand binding domain of the glucocorticoid receptor complexed with velsecorat and a PGC1a coactivator fragment

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