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BioLiP

PDB CCD ID: LLM
Number of entries in BioLiP: 2
Chemical formula: C30 H42 O7
InChI: InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1
InChIKey: MSBQEQDLFWWWMV-XZZGLLCESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CC2CC=CC(O2)CC=CC(=O)OC(CC3C(O3)C(CC(=C)C1)O)C(C=CC4CC(=CCO4)C)O
CACTVS 3.385C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@@H](C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)/C=C/[C@@H]4CC(=CCO4)C)O2
ACDLabs 12.01O=C3OC(C(O)/C=C/C1OCC=C(C)C1)CC4OC4C(O)CC(=C)\CC(C)CC2OC(C=CC2)CC=C3
OpenEye OEToolkits 1.7.6C[C@@H]1C[C@@H]2CC=C[C@H](O2)C/C=C\C(=O)O[C@@H](C[C@H]3[C@@H](O3)[C@H](CC(=C)C1)O)[C@H](/C=C/[C@@H]4CC(=CCO4)C)O
CACTVS 3.385C[CH]1C[CH]2CC=C[CH](CC=CC(=O)O[CH](C[CH]3O[CH]3[CH](O)CC(=C)C1)[CH](O)C=C[CH]4CC(=CCO4)C)O2
Name:Laulimalide;
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-en-1-yl }-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.0~8,10~]docosa-15,19-dien-14-one
ChEMBL: CHEMBL155405
ZINC: ZINC000043422573
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)(download the PDF file).
  • 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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