Chemical Components in the PDB

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E8B : Summary

Code

E8B

One-letter code

X

Molecule name

~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

Formula

C18 H22 N2 O

Formal charge

0

Molecular weight

282.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN
Canonical SMILES CACTVS 3.385 CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN

IUPAC InChI

InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)

IUPAC InChI key

ZTMBFIOZACRTLO-UHFFFAOYSA-N
E8B

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-27

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned