Chemical Components in the PDB

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JDL : Summary

Code

JDL

One-letter code

X

Molecule name

6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

Formula

C11 H12 F N3

Formal charge

0

Molecular weight

205.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1Cc2cc(F)cc3CCN(C1=N)c23
SMILES OpenEye OEToolkits 2.0.7 CN1Cc2cc(cc3c2N(C1=N)CC3)F
Canonical SMILES CACTVS 3.385 CN1Cc2cc(F)cc3CCN(C1=N)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/N(Cc2cc(cc3c2N1CC3)F)C

IUPAC InChI

InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11-

IUPAC InChI key

FHPIUPDPCMWKJY-QBFSEMIESA-N
JDL

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-21

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned