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BioLiP

PDB CCD ID: MK0
Number of entries in BioLiP: 1
Chemical formula: C38 H77 O9 P
InChI: InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1
InChIKey: BWDAWKXFHWFXEQ-RIEBCBCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.7.0CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P@](=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.370CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 12.01O=P(O)(OC1OC(C(O)C(O)C1O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC
Name:1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose
ZINC: ZINC000087520428
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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