Chemical Components in the PDB

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4WH : Summary

Code

4WH

One-letter code

X

Molecule name

4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
OpenEye OEToolkits 1.9.2 4-(4-tert-butylphenyl)sulfonyl-1-(2,4-dimethoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole

Formula

C22 H27 N3 O4 S

Formal charge

0

Molecular weight

429.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
SMILES CACTVS 3.385 COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
Canonical SMILES CACTVS 3.385 COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C

IUPAC InChI

InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3

IUPAC InChI key

HXRSXIPYPZGCEK-UHFFFAOYSA-N
4WH

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-11

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned