Chemical Components in the PDB

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JTV : Summary

Code

JTV

One-letter code

X

Molecule name

N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-phenylmethoxy-oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide

Formula

C57 H105 N O9

Formal charge

0

Molecular weight

948.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(OC(C(C(C1OCc2ccccc2)O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CO
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccccc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccccc2)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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)CO)OCc2ccccc2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

IUPAC InChI

InChI=1S/C57H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-52(61)58-49(53(62)50(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-66-57-55(64)54(63)56(51(45-59)67-57)65-46-48-41-37-36-38-42-48/h36-38,41-42,49-51,53-57,59-60,62-64H,3-35,39-40,43-47H2,1-2H3,(H,58,61)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1

IUPAC InChI key

XDALVMZANJGPPV-VSVWWTSQSA-N
JTV

wwPDB Information

Atom count

172 (67 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-21

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned