Chemical Components in the PDB

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Y12 : Summary

Code

Y12

One-letter code

X

Molecule name

4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate
OpenEye OEToolkits 1.5.0 [2-acetyloxy-5-[(E)-3-oxo-3-(phenethylamino)prop-1-enyl]phenyl] ethanoate

Formula

C21 H21 N O5

Formal charge

0

Molecular weight

367.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2)C
SMILES CACTVS 3.341 CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Oc1ccc(cc1OC(=O)C)C=CC(=O)NCCc2ccccc2
Canonical SMILES CACTVS 3.341 CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Oc1ccc(cc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2

IUPAC InChI

InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+

IUPAC InChI key

GARHCDOTUULBOQ-PKNBQFBNSA-N
Y12

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned