Chemical Components in the PDB

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EQ9 : Summary

Code

EQ9

One-letter code

X

Molecule name

1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one

Formula

C22 H26 N6 O3

Formal charge

0

Molecular weight

422.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N
Canonical SMILES CACTVS 3.385 Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N

IUPAC InChI

InChI=1S/C22H26N6O3/c1-16-25-21(26-31-16)17-5-7-19(8-6-17)30-14-4-2-3-11-27-12-13-28(22(27)29)18-9-10-24-20(23)15-18/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24)

IUPAC InChI key

HBOHAJJGWJLRSS-UHFFFAOYSA-N
EQ9

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-20

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned