Chemical Components in the PDB

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E84 : Summary

Code

E84

One-letter code

X

Molecule name

2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate

Formula

C19 H27 N O3

Formal charge

0

Molecular weight

317.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2(CCCCC2)C(=O)OCCN3CCOCC3
Canonical SMILES CACTVS 3.385 O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2(CCCCC2)C(=O)OCCN3CCOCC3

IUPAC InChI

InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2

IUPAC InChI key

RQHKZUBCUZVZEF-UHFFFAOYSA-N
E84

wwPDB Information

Atom count

50 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-10

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned