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- ChemComp-TNJ: 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TNJ
NameName: 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one

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Chemical information

Composition
Formula: C19H22F2N4O / Number of atoms: 48 / Formula weight: 360.401 / Formal charge: 0
Others

6waa

Type: non-polymer / PDB classification: HETAIN / Three letter code: TNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WAA
History
Create componentMar 25, 2020
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
CACTVS 3.385Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
OpenEye OEToolkits 2.0.7Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN

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SMILES CANONICAL

CACTVS 3.385Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
OpenEye OEToolkits 2.0.7Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN

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InChI

InChI 1.03InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1

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InChIKey

InChI 1.03LZLLPIGCIXMSRM-GIGQVBGESA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
OpenEye OEToolkits 2.0.74-(aminomethyl)-7-[(1~{S},5~{R})-1-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-3,6-bis(fluoranyl)-8-methyl-quinolin-2-one

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PDB entries

Showing all 1 items

PDB-6waa:
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one)

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