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BioLiP

PDB CCD ID: WXE
Number of entries in BioLiP: 2
Chemical formula: C34 H59 N O15
InChI: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20-,21-,22+,23-,24-,25-,26+,27+,32-/m0/s1
InChIKey: UVBUBMSSQKOIBE-LCNLPXMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC[C@H](C)[C@@H]([C@@H](C[C@@H](C)C[C@H](CCCC[C@@H](C[C@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O
CACTVS 3.385CCCC[CH](C)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)CCCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CACTVS 3.385CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@H](O)C[C@@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O
Name:Macrofusine;
(2R)-2-[2-[(5S,6S,7R,9S,11S,16S,18R,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid;
Fumonisin b1
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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