Chemical Components in the PDB

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5ZH : Summary

Code

5ZH

One-letter code

X

Molecule name

8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5~{H}-[1,2,3]triazolo[4,5-c]quinolin-4-one

Formula

C26 H22 F3 N7 O2

Formal charge

0

Molecular weight

521.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cn1)c2ccc3c(c2)-c4c(nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6)C(=O)N3
Canonical SMILES CACTVS 3.385 COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cn1)c2ccc3c(c2)-c4c(nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6)C(=O)N3

IUPAC InChI

InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)

IUPAC InChI key

RGHLRMNPUGUZEY-UHFFFAOYSA-N
5ZH

wwPDB Information

Atom count

60 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-03

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned