Chemical Components in the PDB

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D53 : Summary

Code

D53

One-letter code

X

Molecule name

2-(benzylamino)ethanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(benzylamino)ethanesulfonic acid
OpenEye OEToolkits 1.7.6 2-[(phenylmethyl)amino]ethanesulfonic acid

Formula

C9 H13 N O3 S

Formal charge

0

Molecular weight

215.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCNCc1ccccc1
SMILES CACTVS 3.370 O[S](=O)(=O)CCNCc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCS(=O)(=O)O
Canonical SMILES CACTVS 3.370 O[S](=O)(=O)CCNCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)

IUPAC InChI key

DRWVGXPRVWLEPQ-UHFFFAOYSA-N
D53

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned