Chemical Components in the PDB

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16L : Summary

Code

16L

One-letter code

X

Molecule name

N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide
OpenEye OEToolkits 1.7.6 N-[3-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]phenyl]prop-2-enamide

Formula

C19 H19 N O2

Formal charge

0

Molecular weight

293.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C=C)Nc1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C
SMILES CACTVS 3.370 Cc1cc(C=Cc2cccc(NC(=O)C=C)c2)cc(C)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1O)C)C=Cc2cccc(c2)NC(=O)C=C
Canonical SMILES CACTVS 3.370 Cc1cc(\C=C\c2cccc(NC(=O)C=C)c2)cc(C)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1O)C)/C=C/c2cccc(c2)NC(=O)C=C

IUPAC InChI

InChI=1S/C19H19NO2/c1-4-18(21)20-17-7-5-6-15(12-17)8-9-16-10-13(2)19(22)14(3)11-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b9-8+

IUPAC InChI key

DRLFABBDFNCSSQ-CMDGGOBGSA-N
16L

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-21

Last modified at

2013-11-29

Status

Released

Obsoleted

Not Assigned