Chemical Components in the PDB

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TUQ : Summary

Code

TUQ

One-letter code

X

Molecule name

4-(4-chloro-2-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}phenoxy)piperidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-(5-chloranyl-2-piperidin-4-yloxy-phenyl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole

Formula

C20 H24 Cl N5 O2

Formal charge

0

Molecular weight

401.89 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(C)c(Cc2oc(nn2)c3cc(Cl)ccc3OC4CCNCC4)c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3cc(ccc3OC4CCNCC4)Cl
Canonical SMILES CACTVS 3.385 Cn1nc(C)c(Cc2oc(nn2)c3cc(Cl)ccc3OC4CCNCC4)c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3cc(ccc3OC4CCNCC4)Cl

IUPAC InChI

InChI=1S/C20H24ClN5O2/c1-12-16(13(2)26(3)25-12)11-19-23-24-20(28-19)17-10-14(21)4-5-18(17)27-15-6-8-22-9-7-15/h4-5,10,15,22H,6-9,11H2,1-3H3

IUPAC InChI key

AYWNZLSZEHOECC-UHFFFAOYSA-N
TUQ

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-15

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned