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BioLiP

PDB CCD ID: 81E
Number of entries in BioLiP: 1
Chemical formula: C27 H40 O8
InChI: InChI=1S/C27H40O8/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3/b4-3+,7-5+,8-6+,12-9+,13-10+/t19-,20-,21+,22-,23+,24+,25+,27-/m1/s1
InChIKey: HPNUEFYWFLZIDL-RYQDMBGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C/C=C/[C@H](CC(=O)O1)O)O)O)O)C)O
CACTVS 3.385C[CH]1CC=CC=CC=CC=C[CH](O)C[CH]2O[C](O)(C[CH](O)CC=C[CH](O)CC(=O)O1)C[CH](O)[CH]2C
CACTVS 3.385C[C@@H]1C\C=C\C=C\C=C\C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1)C[C@H](O)[C@H]2C
OpenEye OEToolkits 2.0.7CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC(CC(=O)O1)O)O)O)O)C)O
Name:(1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
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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