Chemical Components in the PDB

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U4G : Summary

Code

U4G

One-letter code

X

Molecule name

N-octylguanidine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-octylguanidine
OpenEye OEToolkits 2.0.7 1-octylguanidine

Formula

C9 H21 N3

Formal charge

0

Molecular weight

171.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)CCCCCCNC(\N)=N
SMILES CACTVS 3.385 CCCCCCCCNC(N)=N
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCNC(=N)N
Canonical SMILES CACTVS 3.385 CCCCCCCCNC(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/NCCCCCCCC

IUPAC InChI

InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)

IUPAC InChI key

XPYXSZDENRDLKD-UHFFFAOYSA-N
U4G

wwPDB Information

Atom count

33 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-16

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned