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Summary Geometry Related PDB entries

4WH

Summary

Name:	4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
Formula:	C22 H27 N3 O4 S
Formal charge:	0
Formula weight:	429.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	HXRSXIPYPZGCEK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES	CACTVS	3.385	COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(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

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