Chemical Components in the PDB

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5OQ : Summary

Code

5OQ

One-letter code

X

Molecule name

~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

Formula

C21 H20 N4 O2

Formal charge

0

Molecular weight

360.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
SMILES OpenEye OEToolkits 2.0.4 Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC

IUPAC InChI

InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)

IUPAC InChI key

SEROCBXXHACDIM-UHFFFAOYSA-N
5OQ

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-30

Last modified at

2016-04-15

Status

Released

Obsoleted

Not Assigned