Chemical Components in the PDB

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AIL : Summary

Code

AIL

One-letter code

X

Molecule name

N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide

Formula

C13 H18 N4 O2 S2

Formal charge

0

Molecular weight

326.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CSCC1)C3NCC(CNC(=O)c2ncsc2)C3
SMILES CACTVS 3.341 O=C(NC[CH]1CN[CH](C1)C(=O)N2CCSC2)c3cscn3
SMILES OpenEye OEToolkits 1.5.0 c1c(ncs1)C(=O)NCC2CC(NC2)C(=O)N3CCSC3
Canonical SMILES CACTVS 3.341 O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(ncs1)C(=O)NC[C@H]2C[C@H](NC2)C(=O)N3CCSC3

IUPAC InChI

InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1

IUPAC InChI key

KFQMVMSMRNCTET-UWVGGRQHSA-N
AIL

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned