Chemical Components in the PDB

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34M : Summary

Code

34M

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
OpenEye OEToolkits 1.7.2 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

Formal charge

0

Molecular weight

409.462 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

LQZSHPITKSPDLC-UHFFFAOYSA-N
34M

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-04

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned