Chemical Components in the PDB

pdbe.org/chem
spacer

F48 : Summary

Code

F48

One-letter code

X

Molecule name

3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile

Formula

C21 H21 N5 O

Formal charge

0

Molecular weight

359.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
Canonical SMILES CACTVS 3.385 N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4

IUPAC InChI

InChI=1S/C21H21N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h8-10,12-14H,1-7H2,(H,23,24)

IUPAC InChI key

PLKGAHIHTTYWEV-UHFFFAOYSA-N
F48

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-24

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned