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96N : Summary

Code

96N

One-letter code

X

Molecule name

4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide

Formula

C21 H22 N2 O2

Formal charge

0

Molecular weight

334.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(=O)C

IUPAC InChI

InChI=1S/C21H22N2O2/c1-4-17-19(14(3)24)13(2)23-20(17)21(25)22-12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,23H,4,12H2,1-3H3,(H,22,25)

IUPAC InChI key

PDRFAPMZSRHWMA-UHFFFAOYSA-N
96N

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned