Chemical Components in the PDB

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Z1T : Summary

Code

Z1T

One-letter code

X

Molecule name

N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
OpenEye OEToolkits 1.7.6 N-[(2S,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]tetracosanamide

Formula

C42 H83 N O3

Formal charge

0

Molecular weight

650.113 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](C=CCCCCCCCCCCCCC)O

IUPAC InChI

InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1

IUPAC InChI key

ZJVVOYPTFQEGPH-AUTSUKAISA-N
Z1T

wwPDB Information

Atom count

129 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned