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BioLiP

PDB CCD ID: KJ9
Number of entries in BioLiP: 4
Chemical formula: C37 H69 O17 P
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
InChIKey: ATJBCTLIIQRQQQ-KWTBEUQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=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
ACDLabs 12.01CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=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
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(COC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O)O
CACTVS 3.385CCCCCCCCCCCC(=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
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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