Chemical Components in the PDB

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TNJ : Summary

Code

TNJ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 2.0.7 4-(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

Formula

C19 H22 F2 N4 O

Formal charge

0

Molecular weight

360.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
SMILES CACTVS 3.385 Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN
Canonical SMILES CACTVS 3.385 Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN

IUPAC InChI

InChI=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

IUPAC InChI key

LZLLPIGCIXMSRM-GIGQVBGESA-N
TNJ

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-25

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned