Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

D66 : Summary

Code

D66

One-letter code

X

Molecule name

N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine

Synonyms

Bestatin-derivative 7c

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine
OpenEye OEToolkits 1.7.0 (2S)-2-[[(2S,3R)-3-azanyl-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methyl-pentanoic acid

Formula

C17 H26 N2 O5

Formal charge

0

Molecular weight

338.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC)cc1)CC(C)C
SMILES CACTVS 3.370 COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C)C(O)=O)cc1
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OC)N)O
Canonical SMILES CACTVS 3.370 COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OC)N)O

IUPAC InChI

InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1

IUPAC InChI key

CIXFVWODUHVKQG-ILXRZTDVSA-N
D66

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned