Chemical Components in the PDB

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KX9 : Summary

Code

KX9

One-letter code

X

Molecule name

(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-(3-chlorophenyl)-~{N}-(4-pyrazol-1-ylpyridin-3-yl)propanamide

Formula

C17 H15 Cl N4 O

Formal charge

0

Molecular weight

326.78 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1cccn1
SMILES CACTVS 3.385 C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3
Canonical SMILES CACTVS 3.385 C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3

IUPAC InChI

InChI=1S/C17H15ClN4O/c1-12(13-4-2-5-14(18)10-13)17(23)21-15-11-19-8-6-16(15)22-9-3-7-20-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1

IUPAC InChI key

LMUJWKIRCRWFKF-GFCCVEGCSA-N
KX9

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned