Chemical Components in the PDB

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2F5 : Summary

Code

2F5

One-letter code

X

Molecule name

1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
OpenEye OEToolkits 1.7.6 1H-benzimidazol-2-yl-[4-(3-morpholin-4-ylpyrazin-2-yl)oxyphenyl]methanone

Formula

C22 H19 N5 O3

Formal charge

0

Molecular weight

401.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5
SMILES CACTVS 3.385 O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5
Canonical SMILES CACTVS 3.385 O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5

IUPAC InChI

InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)

IUPAC InChI key

YWFDAAMTUBHJGI-UHFFFAOYSA-N
2F5

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-07

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned