Chemical Components in the PDB

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JCU : Summary

Code

JCU

One-letter code

X

Molecule name

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

Formula

C11 H13 N3

Formal charge

0

Molecular weight

187.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1Cc2cccc3CCN(C1=N)c23
SMILES OpenEye OEToolkits 2.0.7 CN1Cc2cccc3c2N(C1=N)CC3
Canonical SMILES CACTVS 3.385 CN1Cc2cccc3CCN(C1=N)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/N(Cc2cccc3c2N1CC3)C

IUPAC InChI

InChI=1S/C11H13N3/c1-13-7-9-4-2-3-8-5-6-14(10(8)9)11(13)12/h2-4,12H,5-7H2,1H3/b12-11-

IUPAC InChI key

QHQIGFVXRSNTKN-QXMHVHEDSA-N
JCU

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-19

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned