Chemical Components in the PDB

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N9M : Summary

Code

N9M

One-letter code

X

Molecule name

benzyl (carboxyoxy)carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl (carboxyoxy)carbamate
OpenEye OEToolkits 2.0.7 phenylmethoxycarbonylamino hydrogen carbonate

Formula

C9 H9 N O5

Formal charge

0

Molecular weight

211.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(c1)COC(=O)NOC(O)=O
SMILES CACTVS 3.385 OC(=O)ONC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NOC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)ONC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NOC(=O)O

IUPAC InChI

InChI=1S/C9H9NO5/c11-8(10-15-9(12)13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)

IUPAC InChI key

DUVYLXOFESFFPT-UHFFFAOYSA-N
N9M

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-09

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned