Chemical Components in the PDB

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F32 : Summary

Code

F32

One-letter code

X

Molecule name

(5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide
OpenEye OEToolkits 1.5.0 (5S)-5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

Formula

C25 H21 N5 O3 S2

Formal charge

0

Molecular weight

503.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3ccccc3n2)Nc4nc5ccccc5s4)C6
SMILES CACTVS 3.341 O=C1C[CH](c2ccc(C[CH](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)Nc5nc6ccccc6s5
Canonical SMILES CACTVS 3.341 O=C1C[C@@H](c2ccc(C[C@H](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)Nc5nc6ccccc6s5

IUPAC InChI

InChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22-/m0/s1

IUPAC InChI key

CQVSNNWJZWEETM-UNMCSNQZSA-N
F32

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned