Chemical Components in the PDB

pdbe.org/chem
spacer

FSN : Summary

Code

FSN

One-letter code

X

Molecule name

(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 amino{4-[(3aS,4R,8aS,8bR)-2-(4-fluorobenzyl)-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}methaniminium
OpenEye OEToolkits 1.5.0 [[4-[(3aS,4R,5S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-amino-methylidene]azanium

Formula

C23 H24 F N4 O2

Formal charge

1

Molecular weight

407.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)CN2C(=O)C5C(C2=O)C3N(CCC3)C5c4ccc(C(=[NH2+])\N)cc4
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN2C(=O)C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(=[NH2+])N)F
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F

IUPAC InChI

InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1

IUPAC InChI key

GJYCQHGTXMVIBG-MUGJNUQGSA-O
FSN

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned