Chemical Components in the PDB

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JHS : Summary

Code

JHS

One-letter code

X

Molecule name

N-[(4-phenyloxan-4-yl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-phenyloxan-4-yl)methyl]acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-phenyloxan-4-yl)methyl]ethanamide

Formula

C14 H19 N O2

Formal charge

0

Molecular weight

233.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1OCCC(CNC(C)=O)(C1)c2ccccc2
SMILES CACTVS 3.385 CC(=O)NCC1(CCOCC1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NCC1(CCOCC1)c2ccccc2
Canonical SMILES CACTVS 3.385 CC(=O)NCC1(CCOCC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)NCC1(CCOCC1)c2ccccc2

IUPAC InChI

InChI=1S/C14H19NO2/c1-12(16)15-11-14(7-9-17-10-8-14)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,15,16)

IUPAC InChI key

NGIANCGROXYCRZ-UHFFFAOYSA-N
JHS

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned