Chemical Components in the PDB

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LHS : Summary

Code

LHS

One-letter code

X

Molecule name

N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide

Formula

C12 H12 F N3 O3

Formal charge

0

Molecular weight

265.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(C(NCc1ccc(F)cc1)=O)noc2COC
SMILES CACTVS 3.385 COCc1onc(n1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 COCc1nc(no1)C(=O)NCc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 COCc1onc(n1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 COCc1nc(no1)C(=O)NCc2ccc(cc2)F

IUPAC InChI

InChI=1S/C12H12FN3O3/c1-18-7-10-15-11(16-19-10)12(17)14-6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,17)

IUPAC InChI key

ABEBQQLGINUBLA-UHFFFAOYSA-N
LHS

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned