Chemical Components in the PDB

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NER : Summary

Code

NER

One-letter code

X

Molecule name

(15E)-TETRACOS-15-ENOIC ACID

Synonyms

CIS-15-TETRACOSENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (15Z)-tetracos-15-enoic acid
OpenEye OEToolkits 1.5.0 (Z)-tetracos-15-enoic acid

Formula

C24 H46 O2

Formal charge

0

Molecular weight

366.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCC=CCCCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-

IUPAC InChI key

GWHCXVQVJPWHRF-KTKRTIGZSA-N
NER

wwPDB Information

Atom count

72 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned