Chemical Components in the PDB

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BES : Summary

Code

BES

One-letter code

X

Molecule name

2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID

Synonyms

BESTATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid

Formula

C16 H24 N2 O4

Formal charge

0

Molecular weight

308.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O

IUPAC InChI

InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

IUPAC InChI key

VGGGPCQERPFHOB-RDBSUJKOSA-N
BES

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned