Chemical Components in the PDB

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KFI : Summary

Code

KFI

One-letter code

X

Molecule name

2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.7 2-chloranyl-6-(cyclopropylamino)-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide

Formula

C21 H17 Cl N6 O

Formal charge

0

Molecular weight

404.852 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1nc(NC2CC2)cc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
SMILES CACTVS 3.385 Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5
Canonical SMILES CACTVS 3.385 Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5

IUPAC InChI

InChI=1S/C21H17ClN6O/c22-17-10-14(11-18(25-17)23-15-6-7-15)21(29)24-16-8-9-28-19(12-16)26-20(27-28)13-4-2-1-3-5-13/h1-5,8-12,15H,6-7H2,(H,23,25)(H,24,29)

IUPAC InChI key

VDZMLBAIUXWXLA-UHFFFAOYSA-N
KFI

wwPDB Information

Atom count

46 (29 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