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- ChemComp-MJU: (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]i... -

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Basic information

EntryDatabase: PDB chemical components / ID: MJU
NameName: (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine

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Chemical information

Composition
Formula: C21H18N8S / Number of atoms: 48 / Formula weight: 414.486 / Formal charge: 0
Others

4ktn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MJU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KTN
History
Create componentMay 23, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01n2c(nc(c3c1ccccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5
CACTVS 3.370N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6)nc5

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SMILES CANONICAL

CACTVS 3.370N[C@H]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5cc6c(nccn6)nc5

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InChI

InChI 1.03InChI=1S/C21H18N8S/c22-12-5-8-29(11-12)20-17-14-3-1-2-4-15(14)26-19(17)27-21(28-20)30-13-9-16-18(25-10-13)24-7-6-23-16/h1-4,6-7,9-10,12H,5,8,11,22H2,(H,26,27,28)/t12-/m0/s1

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InChIKey

InChI 1.03YQQNXOBXIZYKPR-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
OpenEye OEToolkits 1.7.6(3S)-1-(2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-amine

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PDB entries

Showing all 1 items

PDB-4ktn:
Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor ((3S)-1-[2-(PYRIDO[2,3-B]PYRAZIN-7-YLSULFANYL)-9H-PYRIMIDO[4,5-B]INDOL-4-YL]PYRROLIDIN-3-AMINE)

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