Chemical Components in the PDB

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KTQ : Summary

Code

KTQ

One-letter code

X

Molecule name

~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine

Formula

C22 H20 N4 O3

Formal charge

0

Molecular weight

388.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CCNc2c(nc3n2cccc3)c4ccc(cc4)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CCNc2c(nc3n2cccc3)c4ccc(cc4)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3

IUPAC InChI key

YJYNKUFASFWVSL-UHFFFAOYSA-N
KTQ

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-21

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned