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BioLiP

PDB CCD ID: SJT
Number of entries in BioLiP: 8
Chemical formula: C28 H45 N O8
InChI: InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1
InChIKey: KFBJURVXOOMXKK-GSHHMAPISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C
OpenEye OEToolkits 2.0.7CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)C)NC(=O)C=CC(C)OC(=O)C
CACTVS 3.385CO[C]1(C)C[C](C)(O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)[CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O
CACTVS 3.385CO[C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)\C=C/[C@H](C)OC(C)=O
Name:spliceostatin A (form II);
[(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
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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