Chemical Components in the PDB

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3X3 : Summary

Code

3X3

One-letter code

X

Molecule name

5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole
OpenEye OEToolkits 1.9.2 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-1,2,3,4-tetrazole

Formula

C18 H14 N4 O2

Formal charge

0

Molecular weight

318.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4
SMILES CACTVS 3.385 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4
Canonical SMILES CACTVS 3.385 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4

IUPAC InChI

InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2

IUPAC InChI key

SEBHGPQMDPTLAQ-UHFFFAOYSA-N
3X3

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned