Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4BU : Summary

Code

4BU

One-letter code

X

Molecule name

(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl}-L-glutamine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

Formula

C19 H22 N2 O5

Formal charge

0

Molecular weight

358.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2
SMILES CACTVS 3.341 N[CH](CCC(=O)Nc1ccc(OC[CH](O)c2ccccc2)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1

IUPAC InChI key

HHPPMARBWOSMFL-DLBZAZTESA-N
4BU

wwPDB Information

Atom count

48 (26 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