Chemical Components in the PDB

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EOR : Summary

Code

EOR

One-letter code

X

Molecule name

2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine

Formula

C22 H30 N6 O2 S

Formal charge

0

Molecular weight

442.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N
Canonical SMILES CACTVS 3.385 CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N

IUPAC InChI

InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)

IUPAC InChI key

RVJIQAYFTOPTKK-UHFFFAOYSA-N
EOR

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-17

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned