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BioLiP

PDB CCD ID: SQX
Number of entries in BioLiP: 20
Chemical formula: C42 H63 N O7
InChI: InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20,27-29,31-32,34-36,44,46H,1,8-19,21-24H2,2-7H3/b26-20+/t27-,28-,29-,31-,32-,34-,35-,36-,39+,40+,41+,42+/m0/s1
InChIKey: ZYHQDUISTPEIAX-CHFLCUNXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C7OC(C4=C(C)C3C=C(C)C(O)CC6OC5(OC1(OC(CCC1(O)C)CC(=C)\CCCC2=NCC(C)C(C)CC23CC4)CC5)CC6)CC7C
OpenEye OEToolkits 1.6.1CC1CC(OC1=O)C2=C(C3C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC7=NCC(C(CC37CC2)C)C)(C)O)O)C)C
OpenEye OEToolkits 1.6.1C[C@H]1C[C@H](OC1=O)C2=C([C@@H]3\C=C(\[C@H](C[C@@H]4CC[C@]5(O4)CC[C@@]6(O5)[C@](CC[C@H](O6)CC(=C)CCCC7=NC[C@@H]([C@H](C[C@]37CC2)C)C)(C)O)O)/C)C
CACTVS 3.352C[CH]1CN=C2CCCC(=C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CC[CH](C[CH](O)C(=C[CH]6C(=C(CC[C]26C[CH]1C)[CH]7C[CH](C)C(=O)O7)C)C)O5)O4)O3
CACTVS 3.352C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)C(=C/[C@H]6C(=C(CC[C@]26C[C@@H]1C)[C@@H]7C[C@H](C)C(=O)O7)C)/C)O5)O4)O3
Name:13-DESMETHYL SPIROLIDE C
ZINC: ZINC000263621369
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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