Chemical Components in the PDB

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0VE : Summary

Code

0VE

One-letter code

X

Molecule name

3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
OpenEye OEToolkits 1.7.6 3-[8-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]amino]imidazo[1,2-a]pyrazin-5-yl]phenol

Formula

C22 H23 N5 O2

Formal charge

0

Molecular weight

389.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4ccc(N(CC)CCO)cc4
SMILES CACTVS 3.370 CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
SMILES OpenEye OEToolkits 1.7.6 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O
Canonical SMILES CACTVS 3.370 CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O

IUPAC InChI

InChI=1S/C22H23N5O2/c1-2-26(12-13-28)18-8-6-17(7-9-18)25-21-22-23-10-11-27(22)20(15-24-21)16-4-3-5-19(29)14-16/h3-11,14-15,28-29H,2,12-13H2,1H3,(H,24,25)

IUPAC InChI key

HNXXZSFGRGLZTI-UHFFFAOYSA-N
0VE

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-10

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned