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- ChemComp-920: 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 920
NameName: 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

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Chemical information

Composition
Formula: C23H25FN8O / Number of atoms: 58 / Formula weight: 448.496 / Formal charge: 0
Others

4ksg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 920 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KSG
History
Create componentMay 21, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / 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)N6CC5C(N)CC5(C)C6
CACTVS 3.370CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6[CH](N)C[C]6(C)C5)c23
OpenEye OEToolkits 1.7.6Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(CC6(C5)C)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H25FN8O/c1-11-27-7-13(8-28-11)33-22-30-20-18(14-4-12(24)5-17(26-3)19(14)29-20)21(31-22)32-9-15-16(25)6-23(15,2)10-32/h4-5,7-8,15-16,26H,6,9-10,25H2,1-3H3,(H,29,30,31)/t15-,16-,23-/m1/s1

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InChIKey

InChI 1.03UYSFLJHCRMWPCF-CKNGIIGNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
OpenEye OEToolkits 1.7.64-[(1R,5S,7R)-7-azanyl-5-methyl-3-azabicyclo[3.2.0]heptan-3-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 1 items

PDB-4ksg:
Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (4-[(1S,5R,6R)-6-AMINO-1-METHYL-3-AZABICYCLO[3.2.0]HEPT-3-YL]-6-FLUORO-N-METHYL-2-[(2-METHYLPYRIMIDIN-5-YL)OXY]-9H-PYRIMIDO[4,5-B]INDOL-8-AMINE)

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