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BioLiP

PDB CCD ID: KNH
Number of entries in BioLiP: 1
Chemical formula: C35 H61 N O8
InChI: InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10-,28-16-/t25-,26+,27+,30+,31-,32+,33+/m1/s1
InChIKey: VQWNGCSUNKJFLW-ROEOKSPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(\CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O)COC
CACTVS 3.385CCC[CH]1OC(=O)[CH](C)C[CH](C)CCCCC(=O)CCC[CH](CC)C=CC=C(CC[CH](O)[CH](O)C[CH](O)CNC1=O)COC
OpenEye OEToolkits 2.0.7CCCC1C(=O)NCC(CC(C(CCC(=CC=CC(CCCC(=O)CCCCC(CC(C(=O)O1)C)C)CC)COC)O)O)O
OpenEye OEToolkits 2.0.7CCC[C@H]1C(=O)NC[C@H](C[C@@H]([C@@H](CC/C(=C/C=C\[C@@H](CCCC(=O)CCCC[C@H](C[C@@H](C(=O)O1)C)C)CC)/COC)O)O)O
Name:Myxovirescin A
ZINC: ZINC000169367835
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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