Chemical Components in the PDB

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A1ABD : Summary

Code

A1ABD

One-letter code

X

Molecule name

4-(ethylamino)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(ethylamino)benzoic acid
OpenEye OEToolkits 2.0.7 4-(ethylamino)benzoic acid

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNc1ccc(cc1)C(=O)O
SMILES CACTVS 3.385 CCNc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCNc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CCNc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNc1ccc(cc1)C(=O)O

IUPAC InChI

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

IUPAC InChI key

SWXFMMWYVSYQGF-UHFFFAOYSA-N
A1ABD

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

2024-01-04

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned