Chemical Components in the PDB

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KYU : Summary

Code

KYU

One-letter code

X

Molecule name

2-(3-chlorophenyl)-2,2-difluoro-N-(4-methylpyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-2,2-difluoro-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-2,2-bis(fluoranyl)-~{N}-(4-methylpyridin-3-yl)ethanamide

Formula

C14 H11 Cl F2 N2 O

Formal charge

0

Molecular weight

296.7 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(F)(F)c1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)C(F)(F)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)C(F)(F)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F

IUPAC InChI

InChI=1S/C14H11ClF2N2O/c1-9-5-6-18-8-12(9)19-13(20)14(16,17)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,19,20)

IUPAC InChI key

IIKFZOGWCHXLNB-UHFFFAOYSA-N
KYU

wwPDB Information

Atom count

31 (20 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