Chemical Components in the PDB

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F20 : Summary

Code

F20

One-letter code

X

Molecule name

N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(phenylcarbonyl)-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]benzamide

Formula

C28 H28 N4 O6 S

Formal charge

0

Molecular weight

548.61 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)c2ccccc2)Cc3ccccc3)C4
SMILES CACTVS 3.341 NC(=O)[CH](Cc1ccc(cc1)[CH]2CC(=O)N[S]2(=O)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4
Canonical SMILES CACTVS 3.341 NC(=O)[C@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4

IUPAC InChI

InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24-/m0/s1

IUPAC InChI key

ZSFPNCCMRAHJSA-HJOGWXRNSA-N
F20

wwPDB Information

Atom count

67 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-04

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned