Chemical Components in the PDB

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186 : Summary

Code

186

One-letter code

X

Molecule name

[1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 Nalpha-[(benzyloxy)carbonyl]-N-[(1S,2E)-1-methyl-4,5-dioxopent-2-en-1-yl]-D-phenylalaninamide
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

Formula

C23 H24 N2 O5

Formal charge

0

Molecular weight

408.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(=O)\C=C\C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
SMILES CACTVS 3.341 C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C=CC(=O)C=O
SMILES OpenEye OEToolkits 1.5.0 CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)\C=C\C(=O)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](\C=C\C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1

IUPAC InChI key

NOXVWFAAXREWMI-GURWAVDKSA-N
186

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned