Chemical Components in the PDB

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QMZ : Summary

Code

QMZ

One-letter code

X

Molecule name

[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

Formula

C20 H23 N5 O4

Formal charge

0

Molecular weight

397.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)N2CCC[CH](C2)c3ccnc4ncnn34
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)C(=O)N2CCCC(C2)c3ccnc4n3ncn4
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)N2CCC[C@@H](C2)c3ccnc4ncnn34
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)C(=O)N2CCC[C@@H](C2)c3ccnc4n3ncn4

IUPAC InChI

InChI=1S/C20H23N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)19(26)24-8-4-5-13(11-24)15-6-7-21-20-22-12-23-25(15)20/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3/t13-/m0/s1

IUPAC InChI key

QRHYHQMFAMRYKQ-ZDUSSCGKSA-N
QMZ

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-06

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned