Chemical Components in the PDB

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4XQ : Summary

Code

4XQ

One-letter code

X

Molecule name

4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
OpenEye OEToolkits 1.9.2 1-propyl-4-[5-(1-propyl-1,2,3-triazol-4-yl)pentyl]-1,2,3-triazole

Formula

C15 H26 N6

Formal charge

0

Molecular weight

290.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Cn1cc(nn1)CCCCCc2cn(CCC)nn2)C
SMILES CACTVS 3.385 CCCn1cc(CCCCCc2cn(CCC)nn2)nn1
SMILES OpenEye OEToolkits 1.9.2 CCCn1cc(nn1)CCCCCc2cn(nn2)CCC
Canonical SMILES CACTVS 3.385 CCCn1cc(CCCCCc2cn(CCC)nn2)nn1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCn1cc(nn1)CCCCCc2cn(nn2)CCC

IUPAC InChI

InChI=1S/C15H26N6/c1-3-10-20-12-14(16-18-20)8-6-5-7-9-15-13-21(11-4-2)19-17-15/h12-13H,3-11H2,1-2H3

IUPAC InChI key

MUTHZRDXMHMSAA-UHFFFAOYSA-N
4XQ

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-18

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned