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

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Basic information

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

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Chemical information

Composition
Formula: C19H19ClN8OS / Number of atoms: 49 / Formula weight: 442.925 / Formal charge: 0
Others

4ggl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GGL
History
Create componentAug 21, 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=C4Nc5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cnc5N=C4
CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5CC[CH](N)C5)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl

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SMILES CANONICAL

CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl

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InChI

InChI 1.03InChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/t9-/m1/s1

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InChIKey

InChI 1.03QARZTJJXVNQVNZ-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
OpenEye OEToolkits 1.7.67-[[4-[(3R)-3-azanylpyrrolidin-1-yl]-5-chloranyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one

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PDB entries

Showing all 2 items

PDB-4ggl:
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

PDB-4hym:
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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