Chemical Components in the PDB

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4BS : Summary

Code

4BS

One-letter code

X

Molecule name

4-amino-N-[4-(benzyloxy)phenyl]butanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-N-[4-(benzyloxy)phenyl]butanamide
OpenEye OEToolkits 1.5.0 4-amino-N-(4-phenylmethoxyphenyl)butanamide

Formula

C17 H20 N2 O2

Formal charge

0

Molecular weight

284.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2ccc(OCc1ccccc1)cc2)CCCN
SMILES CACTVS 3.341 NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN
Canonical SMILES CACTVS 3.341 NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN

IUPAC InChI

InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)

IUPAC InChI key

QTWBKNVNGVYTNZ-UHFFFAOYSA-N
4BS

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned