Chemical Components in the PDB

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KJ9 : Summary

Code

KJ9

One-letter code

X

Molecule name

(2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid
OpenEye OEToolkits 2.0.7 (2~{S},4~{S},5~{R},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R})-3-[[(2~{S})-2-dodecanoyloxy-3-undecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Formula

C37 H69 O17 P

Formal charge

0

Molecular weight

816.907 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O
SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[C]1(C[CH](O)[CH](O)[CH](O1)[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(COC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO[C@]1(C[C@H](O)[C@@H](O)[C@@H](O1)[C@@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@H](CO)O)O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C37H69O17P/c1-3-5-7-9-11-13-15-17-19-21-33(43)53-29(26-49-32(42)20-18-16-14-12-10-8-6-4-2)27-52-55(47,48)51-25-28(39)24-50-37(36(45)46)22-30(40)34(44)35(54-37)31(41)23-38/h28-31,34-35,38-41,44H,3-27H2,1-2H3,(H,45,46)(H,47,48)/t28-,29+,30+,31+,34-,35+,37+/m1/s1

IUPAC InChI key

ATJBCTLIIQRQQQ-KWTBEUQISA-N
KJ9

wwPDB Information

Atom count

124 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2024-04-12

Status

Released

Obsoleted

Not Assigned