Chemical Components in the PDB

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VU4 : Summary

Code

VU4

One-letter code

X

Molecule name

4-(2-aminoethyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-aminoethyl)benzoic acid
OpenEye OEToolkits 2.0.7 4-(2-azanylethyl)benzoic acid

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)c1ccc(cc1)CCN
SMILES CACTVS 3.385 NCCc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN)C(=O)O
Canonical SMILES CACTVS 3.385 NCCc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN)C(=O)O

IUPAC InChI

InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)

IUPAC InChI key

MRBFWTDIRYEDBQ-UHFFFAOYSA-N
VU4

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

2020-09-14

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned