Chemical Components in the PDB

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J51 : Summary

Code

J51

One-letter code

X

Molecule name

benzyl acetylcarbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl acetylcarbamate
OpenEye OEToolkits 2.0.6 (phenylmethyl) ~{N}-ethanoylcarbamate

Formula

C10 H11 N O3

Formal charge

0

Molecular weight

193.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(OCc1ccccc1)=O)C(C)=O
SMILES CACTVS 3.385 CC(=O)NC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC(=O)OCc1ccccc1
Canonical SMILES CACTVS 3.385 CC(=O)NC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC(=O)OCc1ccccc1

IUPAC InChI

InChI=1S/C10H11NO3/c1-8(12)11-10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13)

IUPAC InChI key

IMSURJCYZMGADJ-UHFFFAOYSA-N
J51

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-13

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned