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BioLiP

PDB CCD ID: HZ1
Number of entries in BioLiP: 1
Chemical formula: C51 H77 N O15
InChI: InChI=1S/C51H77NO15/c1-11-13-14-15-19-24-39(56)63-43-41-40(32(4)42(43)64-45(57)31(3)12-2)44-51(61,50(10,60)46(58)65-44)37(30-49(41,9)66-33(5)53)62-38(55)25-21-22-34-26-27-36(54)35(29-34)23-18-16-17-20-28-52-47(59)67-48(6,7)8/h12,26-27,29,32,37,40-44,54,60-61H,11,13-25,28,30H2,1-10H3,(H,52,59)/b31-12-/t32-,37+,40?,41-,42+,43+,44+,49+,50-,51-/m1/s1
InChIKey: MJLFQZMEQWPDGU-UKQHJVOGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC(C)(C)C)NCCCCCCc1c(O)ccc(c1)CCCC(=O)OC3CC(OC(=O)C)(C2C(OC(=O)CCCCCCC)C(OC(=O)\C(=C/C)C)C(C)C2C4OC(=O)C(O)(C)C34O)C
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)O[C@H]1[C@H]2C([C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)([C@](C(=O)O3)(C)O)O)C([C@@H]1OC(=O)/C(=C\C)/C)C
CACTVS 3.370CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)[CH](C)[CH]2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4
CACTVS 3.370CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OC1C2C(C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)(C(C(=O)O3)(C)O)O
Name:
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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