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- ChemComp-DOO: 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: DOO
NameName: 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

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Chemical information

Composition
Formula: C22H23FN8O / Number of atoms: 55 / Formula weight: 434.469 / Formal charge: 0
Others

4k4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K4O
History
Create componentApr 23, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5CCNC5C6
CACTVS 3.370CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6CCN[CH]6C5)c23
OpenEye OEToolkits 1.7.6Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6CCNC6C5

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SMILES CANONICAL

CACTVS 3.370CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6CCN[C@H]6C5)c23
OpenEye OEToolkits 1.7.6Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@H]6CCN[C@H]6C5

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InChI

InChI 1.03InChI=1S/C22H23FN8O/c1-11-26-7-14(8-27-11)32-22-29-20-18(15-5-13(23)6-16(24-2)19(15)28-20)21(30-22)31-9-12-3-4-25-17(12)10-31/h5-8,12,17,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)/t12-,17+/m1/s1

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InChIKey

InChI 1.03ACMIJDVJWLMBCX-PXAZEXFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
OpenEye OEToolkits 1.7.64-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoranyl-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

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PDB entries

Showing all 3 items

PDB-4k4o:
The DNA Gyrase B ATP binding domain of Enterococcus faecalis in complex with a small molecule inhibitor

PDB-4kfg:
The DNA Gyrase B ATP binding domain of Escherichia coli in complex with a small molecule inhibitor.

PDB-4kqv:
Topoisomerase iv atp binding domain of francisella tularensis in complex with a small molecule inhibitor

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