Chemical Components in the PDB

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1KZ : Summary

Code

1KZ

One-letter code

X

Molecule name

2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
OpenEye OEToolkits 1.7.6 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxidanylidene-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate

Formula

C23 H26 N2 O8 S2

Formal charge

0

Molecular weight

522.591 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4
SMILES CACTVS 3.370 COc1ccc(OCCOC(=O)[CH]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)OCCOC(=O)C2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
Canonical SMILES CACTVS 3.370 COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4

IUPAC InChI

InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1

IUPAC InChI key

LKFOEMMDLYEDRW-SFHVURJKSA-N
1KZ

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned