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BioLiP

PDB CCD ID: JCV
Number of entries in BioLiP: 71
Chemical formula: C98 H193 O19 P
InChI: InChI=1S/C98H193O19P/c1-70-29-17-33-74(5)41-25-49-82(13)57-61-110-66-86(68-114-98-96(107)90(101)89(100)88(65-99)116-98)112-63-59-84(15)51-27-43-76(7)35-19-31-72(3)39-23-47-80(11)55-56-81(12)48-24-40-73(4)32-20-36-77(8)44-28-52-85(16)60-64-113-87(69-115-118(108,109)117-97-94(105)92(103)91(102)93(104)95(97)106)67-111-62-58-83(14)50-26-42-75(6)34-18-30-71(2)38-22-46-79(10)54-53-78(9)45-21-37-70/h70-107H,17-69H2,1-16H3,(H,108,109)/t70-,71-,72-,73-,74+,75+,76+,77+,78-,79-,80-,81-,82+,83+,84+,85+,86-,87-,88+,89+,90-,91-,92-,93+,94+,95+,96+,97-,98+/m0/s1
InChIKey: JZJZIEMIUITWCY-BEAKYOBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC1)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC(COCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)COP(=O)(O)OC2C(C(C(C(C2O)O)O)O)O)C)C)C)C)C)C)C)C)COC3C(C(C(C(O3)CO)O)O)O)C)C
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)COP(=O)(O)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)C)C)C)C)C)C)C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C
CACTVS 3.385C[CH]1CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)OCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](COCC[CH](C)CCC1)CO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
Name:[(2~{S},7~{R},11~{R},15~{S},19~{S},22~{S},26~{S},30~{R},34~{R},39~{S},43~{R},47~{R},51~{S},55~{S},58~{S},62~{S},66~{R},70~{R})-39-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] hydrogen phosphate
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)(download the PDF file).
  • 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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