Chemical Components in the PDB

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4DY : Summary

Code

4DY

One-letter code

X

Molecule name

(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide

Synonyms

Capsaicin
8-Methyl-N-vanillyl-trans-6-nonenamide
NGX-4010

Systematic names

ProgramVersionName
ACDLabs 12.01 (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
OpenEye OEToolkits 1.7.6 (E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide

Formula

C18 H27 N O3

Formal charge

0

Molecular weight

305.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(CNC(CCCC[C@H]=CC(C)C)=O)cc(OC)c(cc1)O
SMILES CACTVS 3.385 COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C=CCCCCC(=O)NCc1ccc(c(c1)OC)O
Canonical SMILES CACTVS 3.385 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O

IUPAC InChI

InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

IUPAC InChI key

YKPUWZUDDOIDPM-SOFGYWHQSA-N
4DY

wwPDB Information

Atom count

49 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-30

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned