Chemical Components in the PDB

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LP4 : Summary

Code

LP4

One-letter code

X

Molecule name

2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-oxidanyl-5-[[(3R)-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-oxan-4-yl] (3R)-3-oxidanyltetradecanoate

Formula

C34 H66 N O12 P

Formal charge

0

Molecular weight

711.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OC1C(OC(O)C(NC(=O)CC(O)CCCCCCCCCCC)C1OC(=O)CC(O)CCCCCCCCCCC)CO
SMILES CACTVS 3.370 CCCCCCCCCCC[CH](O)CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O

IUPAC InChI

InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(47-48(42,43)44)28(25-36)45-34(31)41)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1

IUPAC InChI key

AJRPJFBMHCTNGK-XQJZMFRCSA-N
LP4

wwPDB Information

Atom count

114 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-26

Last modified at

2013-01-08

Status

Released

Obsoleted

Not Assigned