34M

3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole

Created:	2011-11-04
Last modified:	2011-11-04

Find Related PDB Entry
1 entries where 34M is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	22

2D diagram of 34M

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
Systematic Name (OpenEye OEToolkits)	3-(4-methoxyphenyl)-5-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
Formula	C₂₀ H₁₉ N₅ O₃ S
Molecular Weight	409.462
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(onc1c2ccc(OC)cc2)CSc4nnc(n4c3ccc(OC)cc3)C
SMILES	CACTVS	3.370	COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4
SMILES	OpenEye OEToolkits	1.7.2	Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC
Canonical SMILES	CACTVS	3.370	COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC
InChI	InChI	1.03	InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
InChIKey	InChI	1.03	LQZSHPITKSPDLC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1898239
PubChem	16013184
ChEMBL	CHEMBL1898239

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.