Chemical Components in the PDB

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J81 : Summary

Code

J81

One-letter code

X

Molecule name

(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
OpenEye OEToolkits 2.0.6 (5~{R},6~{S},7~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-~{N}-nonyl-7-(octanoylamino)-5,6-bis(oxidanyl)octanamide

Formula

C31 H60 N2 O10

Formal charge

0

Molecular weight

620.815 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCCCCCNC(CCCC(C(C(NC(CCCCCCC)=O)COC1C(C(C(C(O1)CO)O)O)O)O)O)=O
SMILES CACTVS 3.385 CCCCCCCCCNC(=O)CCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCNC(=O)CCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCC)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCNC(=O)CCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O)O

IUPAC InChI

InChI=1S/C31H60N2O10/c1-3-5-7-9-10-12-14-19-32-25(36)18-15-16-23(35)27(38)22(33-26(37)17-13-11-8-6-4-2)21-42-31-30(41)29(40)28(39)24(20-34)43-31/h22-24,27-31,34-35,38-41H,3-21H2,1-2H3,(H,32,36)(H,33,37)/t22-,23+,24+,27-,28-,29-,30+,31-/m0/s1

IUPAC InChI key

QUBHDGTYIZZPAX-IPRPYECBSA-N
J81

wwPDB Information

Atom count

103 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-17

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned