Chemical Components in the PDB

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EAL : Summary

Code

EAL

One-letter code

X

Molecule name

1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE

Synonyms

ENALAPRILAT INHIBITOR

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Formula

C18 H24 N2 O5

Formal charge

0

Molecular weight

348.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C2N(C(=O)C(NC(C(=O)O)CCc1ccccc1)C)CCC2
SMILES CACTVS 3.341 C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N1CCCC1C(=O)O)NC(CCc2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCc2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1

IUPAC InChI key

LZFZMUMEGBBDTC-QEJZJMRPSA-N

Has sub-components

 2OP
EAL

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned