Chemical Components in the PDB

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KH6 : Summary

Code

KH6

One-letter code

X

Molecule name

N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(6-cyano-2-phenyl-imidazo[1,2-a]pyridin-7-yl)-2-methyl-4-morpholin-4-ylcarbonyl-pyrazole-3-carboxamide

Formula

C24 H21 N7 O3

Formal charge

0

Molecular weight

455.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5

IUPAC InChI

InChI=1S/C24H21N7O3/c1-29-22(18(13-26-29)24(33)30-7-9-34-10-8-30)23(32)28-19-11-21-27-20(16-5-3-2-4-6-16)15-31(21)14-17(19)12-25/h2-6,11,13-15H,7-10H2,1H3,(H,28,32)

IUPAC InChI key

XPAANSYBDVANMN-UHFFFAOYSA-N
KH6

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned