Chemical Components in the PDB

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SR0 : Summary

Code

SR0

One-letter code

X

Molecule name

N~1~-(3-azaniumylpropyl)butane-1,4-diaminium

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-(3-azaniumylpropyl)butane-1,4-diaminium
OpenEye OEToolkits 2.0.6 4-azaniumylbutyl(3-azaniumylpropyl)azanium

Formula

C7 H22 N3

Formal charge

3

Molecular weight

148.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [NH3+]CCCC[NH2+]CCC[NH3+]
SMILES CACTVS 3.385 [NH3+]CCCC[NH2+]CCC[NH3+]
SMILES OpenEye OEToolkits 2.0.6 C(CC[NH2+]CCC[NH3+])C[NH3+]
Canonical SMILES CACTVS 3.385 [NH3+]CCCC[NH2+]CCC[NH3+]
Canonical SMILES OpenEye OEToolkits 2.0.6 C(CC[NH2+]CCC[NH3+])C[NH3+]

IUPAC InChI

InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3

IUPAC InChI key

ATHGHQPFGPMSJY-UHFFFAOYSA-Q
SR0

wwPDB Information

Atom count

32 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-11

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned