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- ChemComp-19X: 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19X
NameName: 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one

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Chemical information

Composition
Formula: C20H19ClN6OS / Number of atoms: 48 / Formula weight: 426.922 / Formal charge: 0
Others

4hy1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HY1
History
Create componentNov 13, 2012
Initial releaseFeb 8, 2013
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=C5N=Cc4c5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cc4
CACTVS 3.370CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl

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SMILES CANONICAL

CACTVS 3.370CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN6OS/c1-2-14-16(21)15-17(24-14)25-20(26-18(15)27-6-5-11(22)9-27)29-12-4-3-10-8-23-19(28)13(10)7-12/h3-4,7-8,11H,2,5-6,9,22H2,1H3,(H,24,25,26)/t11-/m1/s1

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InChIKey

InChI 1.03MFHNBYVWNDLIQC-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one
OpenEye OEToolkits 1.7.66-[[4-[(3R)-3-azanylpyrrolidin-1-yl]-5-chloranyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]isoindol-1-one

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PDB entries

Showing all 1 items

PDB-4hy1:
Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

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