Chemical Components in the PDB

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2U9 : Summary

Code

2U9

One-letter code

X

Molecule name

N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 1.9.2 N-[(3S)-1,1-bis(oxidanylidene)thiolan-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

Formula

C16 H18 N2 O4 S2

Formal charge

0

Molecular weight

366.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S3(=O)CCC(NC(=O)c1nc(sc1)COc2ccc(cc2)C)C3
SMILES CACTVS 3.385 Cc1ccc(OCc2scc(n2)C(=O)N[CH]3CC[S](=O)(=O)C3)cc1
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1)OCc2nc(cs2)C(=O)NC3CCS(=O)(=O)C3
Canonical SMILES CACTVS 3.385 Cc1ccc(OCc2scc(n2)C(=O)N[C@H]3CC[S](=O)(=O)C3)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1)OCc2nc(cs2)C(=O)N[C@H]3CCS(=O)(=O)C3

IUPAC InChI

InChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)/t12-/m0/s1

IUPAC InChI key

VINDBUONEPJWMV-LBPRGKRZSA-N
2U9

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned