Chemical Components in the PDB

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M65 : Summary

Code

M65

One-letter code

X

Molecule name

ethyl 7-imidazol-1-ylheptanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 7-imidazol-1-ylheptanoate

Formula

C12 H20 N2 O2

Formal charge

0

Molecular weight

224.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)CCCCCCn1ccnc1
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CCCCCCn1ccnc1
Canonical SMILES CACTVS 3.385 CCOC(=O)CCCCCCn1ccnc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CCCCCCn1ccnc1

IUPAC InChI

InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3

IUPAC InChI key

IGQBGUMGRVQYDB-UHFFFAOYSA-N
M65

wwPDB Information

Atom count

36 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-03

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned