Chemical Components in the PDB

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083 : Summary

Code

083

One-letter code

X

Molecule name

4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,6-dimethyl-N'-[3-(pyridin-2-yl)isoquinolin-1-yl]pyrimidine-2-carboximidamide
OpenEye OEToolkits 1.9.2 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide

Formula

C21 H18 N6

Formal charge

0

Molecular weight

354.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
SMILES CACTVS 3.385 Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C

IUPAC InChI

InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)

IUPAC InChI key

YKSJLEVXPOMXPZ-UHFFFAOYSA-N
083

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-21

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned