Chemical Components in the PDB

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023 : Summary

Code

023

One-letter code

X

Molecule name

N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide
OpenEye OEToolkits 1.6.1 (2R)-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]-2-[(1S)-1-(hydroxy-methanoyl-amino)ethyl]-5-phenyl-pentanamide

Formula

C21 H33 N3 O4

Formal charge

0

Molecular weight

391.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C
SMILES CACTVS 3.352 CNC(=O)[CH](NC(=O)[CH](CCCc1ccccc1)[CH](C)N(O)C=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.6.1 CC(C(CCCc1ccccc1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)O
Canonical SMILES CACTVS 3.352 CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O

IUPAC InChI

InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1

IUPAC InChI key

GHVMTHKJUAOZJP-CGTJXYLNSA-N
023

wwPDB Information

Atom count

61 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned