Chemical Components in the PDB

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BVK : Summary

Code

BVK

One-letter code

X

Molecule name

2-[4-(aminomethyl)phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-(aminomethyl)phenyl]ethanoic acid

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(CC(O)=O)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CC(=O)O)CN
Canonical SMILES CACTVS 3.385 NCc1ccc(CC(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CC(=O)O)CN

IUPAC InChI

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

IUPAC InChI key

HAAUVXXFRQXTTQ-UHFFFAOYSA-N
BVK

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

2017-10-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned