Chemical Components in the PDB

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8ND : Summary

Code

8ND

One-letter code

X

Molecule name

(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits 2.0.6 [(2~{S})-3-(2-azanylethoxy)-2-hexadecanoyloxy-propyl] hexadecanoate

Formula

C37 H73 N O5

Formal charge

0

Molecular weight

611.979 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](COCCN)OC(=O)CCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1

IUPAC InChI key

UWTLPHGXKLBELN-DHUJRADRSA-N
8ND

wwPDB Information

Atom count

116 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-21

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned