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BioLiP

PDB CCD ID: LMB
Number of entries in BioLiP: 5
Chemical formula: C33 H52 O7
InChI: InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
InChIKey: GCBBLAVMGONVHO-XYERBDPFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC(C)C(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=C\C(=O)O)\C)C)C)CC
CACTVS 3.370CCC(C=C[CH](O)[CH](C)CCC(O)=O)=C[CH](C)CC=CC(C)=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O
CACTVS 3.370CCC(/C=C/[C@H](O)[C@@H](C)CCC(O)=O)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O
OpenEye OEToolkits 1.7.6CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC(C(C)CCC(=O)O)O
OpenEye OEToolkits 1.7.6CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@@H]([C@@H](C)CCC(=O)O)O
Name:Leptomycin B, bound form
ZINC: ZINC000098209119
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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