Chemical Components in the PDB

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6XF : Summary

Code

6XF

One-letter code

X

Molecule name

~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

Formula

C21 H22 N4 O5

Formal charge

0

Molecular weight

410.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
SMILES OpenEye OEToolkits 2.0.5 CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O

IUPAC InChI

InChI=1S/C21H22N4O5/c1-14(2)24(20(26)12-15-4-8-17(9-5-15)25(27)28)13-19-22-21(23-30-19)16-6-10-18(29-3)11-7-16/h4-11,14H,12-13H2,1-3H3

IUPAC InChI key

QZJNXTJRNWXSBP-UHFFFAOYSA-N
6XF

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-14

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned