Chemical Components in the PDB

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XDE : Summary

Code

XDE

One-letter code

X

Molecule name

4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
OpenEye OEToolkits 1.7.6 4-[(1S)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol

Formula

C9 H13 N O3

Formal charge

0

Molecular weight

183.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)C(O)CNC
SMILES CACTVS 3.370 CNC[CH](O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CNCC(c1ccc(c(c1)O)O)O
Canonical SMILES CACTVS 3.370 CNC[C@@H](O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CNC[C@H](c1ccc(c(c1)O)O)O

IUPAC InChI

InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1

IUPAC InChI key

UCTWMZQNUQWSLP-SECBINFHSA-N
XDE

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned