Chemical Components in the PDB

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959 : Summary

Code

959

One-letter code

X

Molecule name

benzyl (2-oxopropyl)carbamate

Systematic names

ProgramVersionName
ACDLabs 10.04 benzyl (2-oxopropyl)carbamate
OpenEye OEToolkits 1.5.0 phenylmethyl N-(2-oxopropyl)carbamate

Formula

C11 H13 N O3

Formal charge

0

Molecular weight

207.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)CNC(=O)OCc1ccccc1
SMILES CACTVS 3.341 CC(=O)CNC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CNC(=O)OCc1ccccc1
Canonical SMILES CACTVS 3.341 CC(=O)CNC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CNC(=O)OCc1ccccc1

IUPAC InChI

InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

IUPAC InChI key

GVRXLHLFAABVLJ-UHFFFAOYSA-N
959

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned