Chemical Components in the PDB

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01X : Summary

Code

01X

One-letter code

X

Molecule name

[2-(aminomethyl)-4-chlorophenoxy]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(aminomethyl)-4-chlorophenoxy]acetic acid
OpenEye OEToolkits 1.7.0 2-[2-(aminomethyl)-4-chloro-phenoxy]ethanoic acid

Formula

C9 H10 Cl N O3

Formal charge

0

Molecular weight

215.634 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(OCC(=O)O)cc1)CN
SMILES CACTVS 3.370 NCc1cc(Cl)ccc1OCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)CN)OCC(=O)O
Canonical SMILES CACTVS 3.370 NCc1cc(Cl)ccc1OCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)CN)OCC(=O)O

IUPAC InChI

InChI=1S/C9H10ClNO3/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3H,4-5,11H2,(H,12,13)

IUPAC InChI key

SXKBUHHKKNFJLT-UHFFFAOYSA-N

Is part of

177
01X

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-24

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned