Chemical Components in the PDB

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1LG : Summary

Code

1LG

One-letter code

X

Molecule name

2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(morpholin-4-ylsulfonyl)benzamide
OpenEye OEToolkits 1.5.0 2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-morpholin-4-ylsulfonyl-benzamide

Formula

C20 H19 Cl2 N3 O4 S2

Formal charge

0

Molecular weight

500.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4
SMILES CACTVS 3.341 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N
Canonical SMILES CACTVS 3.341 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N

IUPAC InChI

InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)

IUPAC InChI key

JMCVGASJAJMFPN-UHFFFAOYSA-N
1LG

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned