Chemical Components in the PDB

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NVJ : Summary

Code

NVJ

One-letter code

X

Molecule name

ethyl benzylcarbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl benzylcarbamate
OpenEye OEToolkits 2.0.6 ethyl ~{N}-(phenylmethyl)carbamate

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc1ccccc1)C(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)NCc1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)NCc1ccccc1
Canonical SMILES CACTVS 3.385 CCOC(=O)NCc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)NCc1ccccc1

IUPAC InChI

InChI=1S/C10H13NO2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

IUPAC InChI key

XSXLCQLOFRENHC-UHFFFAOYSA-N
NVJ

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-28

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned