Chemical Components in the PDB

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QWV : Summary

Code

QWV

One-letter code

X

Molecule name

N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
OpenEye OEToolkits 2.0.6 [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R})-2-(hexacosanoylamino)-3-oxidanyl-octadecoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 3-phenylpropanoate

Formula

C59 H107 N O9

Formal charge

0

Molecular weight

974.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(OC2C(C(C(O)C(COC(CCc1ccccc1)=O)O2)O)O)C(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)CCc2ccccc2)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)CCc2ccccc2)O)O)O)C(CCCCCCCCCCCCCCC)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCc2ccccc2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

IUPAC InChI

InChI=1S/C59H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-54(62)60-51(52(61)44-40-35-33-31-29-27-16-14-12-10-8-6-4-2)48-68-59-58(66)57(65)56(64)53(69-59)49-67-55(63)47-46-50-42-38-37-39-43-50/h37-39,42-43,51-53,56-59,61,64-66H,3-36,40-41,44-49H2,1-2H3,(H,60,62)/t51-,52+,53+,56-,57-,58+,59-/m0/s1

IUPAC InChI key

ROLREGVMOYCGJS-XRHAFTOMSA-N
QWV

wwPDB Information

Atom count

176 (69 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-20

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned