Chemical Components in the PDB

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LNZ : Summary

Code

LNZ

One-letter code

X

Molecule name

5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide
OpenEye OEToolkits 2.0.4 4-methoxy-2-methyl-~{N}-methylsulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide

Formula

C17 H17 N O5 S2

Formal charge

0

Molecular weight

379.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(C(=O)NS(C)(=O)=O)c(C)cc(c1c2ccc(s2)C#CCO)OC
SMILES CACTVS 3.385 COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC
Canonical SMILES CACTVS 3.385 COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC

IUPAC InChI

InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)

IUPAC InChI key

BQEHLOAHCIMXML-UHFFFAOYSA-N
LNZ

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-21

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned