Chemical Components in the PDB

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ERA : Summary

Code

ERA

One-letter code

X

Molecule name

(7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
OpenEye OEToolkits 1.7.0 (7Z,15E,17E)-N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide

Formula

C41 H75 N O3

Formal charge

0

Molecular weight

630.039 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC/C=C\CCCCCC/C=C/C=C/CCCCC)O

IUPAC InChI

InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,15,17,25,27,34,36,39-40,43-44H,3-10,12,14,16,18-24,26,28-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,17-15+,27-25-,36-34+/t39-,40-/m0/s1

IUPAC InChI key

LEGJBMXBXUBUBR-HYJMHJGISA-N
ERA

wwPDB Information

Atom count

120 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-04

Last modified at

2011-10-07

Status

Released

Obsoleted

Not Assigned