Chemical Components in the PDB

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LE8 : Summary

Code

LE8

One-letter code

X

Molecule name

2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
OpenEye OEToolkits 2.0.7 4-[[5-[[2,6-bis(fluoranyl)phenyl]methyl]-1,3-oxazol-2-yl]amino]-2-chloranyl-benzenecarbonitrile

Formula

C17 H10 Cl F2 N3 O

Formal charge

0

Molecular weight

345.731 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1
SMILES CACTVS 3.385 Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F
Canonical SMILES CACTVS 3.385 Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F

IUPAC InChI

InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23)

IUPAC InChI key

XMNGPECGUKASMW-UHFFFAOYSA-N
LE8

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2023-03-10

Status

Released

Obsoleted

Not Assigned