Chemical Components in the PDB

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KHD : Summary

Code

KHD

One-letter code

X

Molecule name

N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-[2-azanyl-3-(4-phenoxyphenyl)pyridin-4-yl]oxyphenyl]propanamide

Formula

C26 H23 N3 O3

Formal charge

0

Molecular weight

425.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=O)CC)ccc3)cc4
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(Oc2ccnc(N)c2c3ccc(Oc4ccccc4)cc3)c1
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)Oc2ccnc(c2c3ccc(cc3)Oc4ccccc4)N
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(Oc2ccnc(N)c2c3ccc(Oc4ccccc4)cc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)Oc2ccnc(c2c3ccc(cc3)Oc4ccccc4)N

IUPAC InChI

InChI=1S/C26H23N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h3-17H,2H2,1H3,(H2,27,28)(H,29,30)

IUPAC InChI key

RTLWGNQEQNXZRG-UHFFFAOYSA-N
KHD

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned