Chemical Components in the PDB

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R64 : Summary

Code

R64

One-letter code

X

Molecule name

(1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1-methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(pyridin-3-ylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone
OpenEye OEToolkits 1.5.0 (1-methylimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

Formula

C23 H24 N4 O3

Formal charge

0

Molecular weight

404.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3c4C
SMILES CACTVS 3.341 Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C
Canonical SMILES CACTVS 3.341 Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C

IUPAC InChI

InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

IUPAC InChI key

VZBQJKIOAOUYJL-UHFFFAOYSA-N
R64

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned