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- ChemComp-R3Y: 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: R3Y
NameName: 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione

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Chemical information

Composition
Formula: C23H21ClFN3O3S / Number of atoms: 53 / Formula weight: 473.948 / Formal charge: 0
Others

6vn3

Type: non-polymer / PDB classification: HETAIN / Three letter code: R3Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VN3
History
Create componentJan 29, 2020
Initial releaseApr 29, 2020
Modify descriptorJun 8, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
CACTVS 3.385Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Cl)cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl

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InChI

InChI 1.03InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1

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InChIKey

InChI 1.03SWLBIOVQZDSJKD-PKOBYXMFSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
OpenEye OEToolkits 2.0.71-[[7-[5-chloranyl-2-[(3~{R},4~{S})-4-fluoranylpyrrolidin-3-yl]oxy-3-methyl-phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

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PDB entries

Showing all 1 items

PDB-6vn3:
USP7 IN COMPLEX WITH LIGAND COMPOUND 23

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