Chemical Components in the PDB

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E5E : Summary

Code

E5E

One-letter code

X

Molecule name

Noradrenaline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]azanium

Formula

C8 H12 N O3

Formal charge

1

Molecular weight

170.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+]C[CH](O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1C(C[NH3+])O)O)O
Canonical SMILES CACTVS 3.385 [NH3+]C[C@H](O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[C@H](C[NH3+])O)O)O

IUPAC InChI

InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1

IUPAC InChI key

SFLSHLFXELFNJZ-QMMMGPOBSA-O
E5E

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-19

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned