Chemical Components in the PDB

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8N3 : Summary

Code

8N3

One-letter code

X

Molecule name

(2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-~{N}-oxidanyl-pentanamide

Formula

C15 H23 N3 O3

Formal charge

0

Molecular weight

293.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CNC(=O)NC(CC(C)C)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)C[C@@H](NC(=O)NCc1cccc(C)c1)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CNC(=O)N[C@H](CC(C)C)C(=O)NO

IUPAC InChI

InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1

IUPAC InChI key

XSZYRFNGBBJUNJ-CYBMUJFWSA-N
8N3

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-07

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned