Chemical Components in the PDB

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PG3 : Summary

Code

PG3

One-letter code

X

Molecule name

GUANIDINE-3-PROPANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 amino[(3-hydroxypropyl)amino]methaniminium
OpenEye OEToolkits 1.5.0 [amino-(3-hydroxypropylamino)methylidene]azanium

Formula

C4 H12 N3 O

Formal charge

1

Molecular weight

118.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCNC(=[NH2+])\N
SMILES CACTVS 3.341 NC(=[NH2+])NCCCO
SMILES OpenEye OEToolkits 1.5.0 C(CNC(=[NH2+])N)CO
Canonical SMILES CACTVS 3.341 NC(=[NH2+])NCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNC(=[NH2+])N)CO

IUPAC InChI

InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1

IUPAC InChI key

JDXXTKLHHZMVIO-UHFFFAOYSA-O
PG3

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned