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BioLiP

PDB CCD ID: PWE
Number of entries in BioLiP: 4
Chemical formula: C29 H56 O16 P2
InChI: InChI=1S/C29H56O16P2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(31)43-21(19-41-22(30)17-4-2)20-42-47(39,40)45-29-26(34)24(32)25(33)28(27(29)35)44-46(36,37)38/h21,24-29,32-35H,3-20H2,1-2H3,(H,39,40)(H2,36,37,38)/t21-,24+,25+,26+,27-,28+,29+/m1/s1
InChIKey: NJKPWDMBQIOYJP-IKLUZTLWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(C(C(OP(O)(O)=O)C(O)C(C1O)O)O)OP(O)(=O)OCC(COC(CCC)=O)OC(CCCCCCCCCCCCCCC)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H]1O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O
Name:(2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate
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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