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- ChemComp-VBG: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: VBG
NameName: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile

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Chemical information

Composition
Formula: C34H30F8N4O5S / Number of atoms: 82 / Formula weight: 758.678 / Formal charge: 0
Others

7jh2

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JH2
History
Create componentJul 22, 2020
Initial releaseAug 12, 2020
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 12.01O=C(N5CCN(C(N4CCC(c2ccc(C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C
CACTVS 3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1

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InChIKey

InChI 1.03QJQIXZIPDHUXKU-HKBQPEDESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
OpenEye OEToolkits 2.0.72-[[2-[4-[(3~{R})-1-(4-ethanoylpiperazin-1-yl)carbonyl-3-(4-fluorophenyl)sulfonyl-pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl]oxymethyl]-3-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-7jh2:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST

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