Chemical Components in the PDB

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WLM : Summary

Code

WLM

One-letter code

X

Molecule name

5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 5-chloro-2-methoxy-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]benzamide

Formula

C21 H23 Cl N4 O4 S2

Formal charge

0

Molecular weight

495.015 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C
SMILES OpenEye OEToolkits 1.6.1 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(ccc3OC)Cl
Canonical SMILES CACTVS 3.352 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(ccc3OC)Cl

IUPAC InChI

InChI=1S/C21H23ClN4O4S2/c1-13(2)20-24-25-21(31-20)26-32(28,29)16-7-4-14(5-8-16)10-11-23-19(27)17-12-15(22)6-9-18(17)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,25,26)

IUPAC InChI key

KKIKKQSSRVPOIY-UHFFFAOYSA-N
WLM

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned