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- ChemComp-JHN: (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHN
NameName: (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

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Chemical information

Composition
Formula: C24H28N6O3 / Number of atoms: 61 / Formula weight: 448.518 / Formal charge: 0
Others

6qtk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JHN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QTK
History
Create componentFeb 26, 2019
Initial releaseMar 13, 2019
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

CACTVS 3.385O=C1C=CC2=C3N1C[CH](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2
OpenEye OEToolkits 2.0.7c1c2c(cnc1CNC3CCN(CC3)CC4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OCCC2

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SMILES CANONICAL

CACTVS 3.385O=C1C=CC2=C3N1C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2
OpenEye OEToolkits 2.0.7c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OCCC2

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InChI

InChI 1.03InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1

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InChIKey

InChI 1.03PZFAZQUREQIODZ-LJQANCHMSA-N

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PDB entries

Showing all 6 items

PDB-6qtk:
2.31A structure of gepotidacin with S.aureus DNA gyrase and doubly nicked DNA

PDB-6qtp:
2.37A structure of gepotidacin with S.aureus DNA gyrase and uncleaved DNA

PDB-6rks:
E. coli DNA Gyrase - DNA binding and cleavage domain in State 1 without TOPRIM insertion

PDB-6rku:
E. coli DNA Gyrase - DNA binding and cleavage domain in State 1

PDB-6rkw:
CryoEM structure of the complete E. coli DNA Gyrase complex bound to a 130 bp DNA duplex

PDB-8s7k:
M. tuberculosis gyrase holocomplex with 150 bp DNA and gepotidacin

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