Chemical Components in the PDB

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50H : Summary

Code

50H

One-letter code

X

Molecule name

3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
OpenEye OEToolkits 1.9.2 3-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]benzamide

Formula

C21 H19 N5 O3

Formal charge

0

Molecular weight

389.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4
SMILES CACTVS 3.385 COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N
Canonical SMILES CACTVS 3.385 COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N

IUPAC InChI

InChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25)

IUPAC InChI key

QJHCMTUHZIJSPR-UHFFFAOYSA-N
50H

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-07

Last modified at

2015-10-02

Status

Released

Obsoleted

Not Assigned