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- ChemComp-WFS: (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: WFS
NameName: (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol

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Chemical information

Composition
Formula: C23H22BrN5O4 / Number of atoms: 55 / Formula weight: 512.356 / Formal charge: 0
Others

7kic

Type: non-polymer / PDB classification: HETAIN / Three letter code: WFS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KIC
History
Create componentOct 26, 2020
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Nc6c(cc5ccc(OC1CCC2(C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br
CACTVS 3.385Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4(O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5
OpenEye OEToolkits 2.0.7Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](CC[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5
OpenEye OEToolkits 2.0.7Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C@@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O

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InChI

InChI 1.03InChI=1S/C23H22BrN5O4/c1-11-14-5-7-29(21(14)27-10-26-11)22-18(30)23(31)6-4-17(19(23)33-22)32-13-3-2-12-8-15(24)20(25)28-16(12)9-13/h2-3,5,7-10,17-19,22,30-31H,4,6H2,1H3,(H2,25,28)/t17-,18-,19+,22+,23-/m0/s1

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InChIKey

InChI 1.03IXRBJOUYPQNPBC-UYIBTEFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
OpenEye OEToolkits 2.0.7(2~{R},3~{R},3~{a}~{S},6~{S},6~{a}~{R})-6-(2-azanyl-3-bromanyl-quinolin-7-yl)oxy-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6~{a}-hexahydrocyclopenta[b]furan-3,3~{a}-diol

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PDB entries

Showing all 1 items

PDB-7kic:
PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 34

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