Chemical Components in the PDB

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140 : Summary

Code

140

One-letter code

X

Molecule name

N-PALMITOYLGLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-hexadecanoylglycine
OpenEye OEToolkits 1.5.0 2-(hexadecanoylamino)ethanoic acid

Formula

C18 H35 N O3

Formal charge

0

Molecular weight

313.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC(=O)O)CCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)NCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)NCC(=O)O

IUPAC InChI

InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

IUPAC InChI key

KVTFEOAKFFQCCX-UHFFFAOYSA-N
140

wwPDB Information

Atom count

57 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned