Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0EF : Summary

Code

0EF

One-letter code

X

Molecule name

N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide

Synonyms

N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
OpenEye OEToolkits 1.7.0 [(1R)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]carbamic acid

Formula

C22 H32 N4 O6

Formal charge

0

Molecular weight

448.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2
SMILES CACTVS 3.370 C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)NC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C

IUPAC InChI

InChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1

IUPAC InChI key

YLCJIHHAPKJGHH-BHYGNILZSA-N
0EF

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned