Chemical Components in the PDB

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FG7 : Summary

Code

FG7

One-letter code

X

Molecule name

ethyl 3-aminobenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 3-aminobenzoate
OpenEye OEToolkits 1.7.0 ethyl 3-azanylbenzoate

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1cc(N)ccc1
SMILES CACTVS 3.370 CCOC(=O)c1cccc(N)c1
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1cccc(c1)N
Canonical SMILES CACTVS 3.370 CCOC(=O)c1cccc(N)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1cccc(c1)N

IUPAC InChI

InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

IUPAC InChI key

ZMCBYSBVJIMENC-UHFFFAOYSA-N
FG7

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-08

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned