Chemical Components in the PDB

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VJ4 : Summary

Code

VJ4

One-letter code

X

Molecule name

2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-beta-D-glucopyranose
OpenEye OEToolkits 2.0.7 [(1~{S},3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-phosphonooxy-oxan-3-yl]amino]-1-oxidanyl-undecan-3-yl] pentanoate

Formula

C22 H44 N O11 P

Formal charge

0

Molecular weight

529.559 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O
SMILES CACTVS 3.385 CCCCCCCC[CH](C[CH](O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC
Canonical SMILES CACTVS 3.385 CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC[C@H](C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC

IUPAC InChI

InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1

IUPAC InChI key

IXXWGAPLUMTSOK-GHZJMGJXSA-N
VJ4

wwPDB Information

Atom count

79 (35 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GCS

Defined at

2020-08-13

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned