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BioLiP

PDB CCD ID: KLC
Number of entries in BioLiP: 1
Chemical formula: C24 H44 O8
InChI: InChI=1S/C24H44O8/c1-7-16(14-25)11-15(2)19-12-17(30-5)13-21(27)24(3,4)20(26)10-8-9-18(31-6)22(28)23(29)32-19/h11,16-22,25-28H,7-10,12-14H2,1-6H3/b15-11-/t16-,17-,18-,19+,20+,21+,22+/m1/s1
InChIKey: QYFLRYFPHHCRNA-WFGCVQBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CO)C=C(C)C1CC(CC(C(C(CCCC(C(C(=O)O1)O)OC)O)(C)C)O)OC
OpenEye OEToolkits 2.0.7CC[C@@H](CO)/C=C(/C)\[C@@H]1C[C@H](C[C@@H](C([C@H](CCC[C@H]([C@@H](C(=O)O1)O)OC)O)(C)C)O)OC
CACTVS 3.385CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[CH](O)CCC[CH](OC)[CH](O)C(=O)O1)OC
CACTVS 3.385CC[C@@H](CO)\C=C(C)/[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@H](O)CCC[C@@H](OC)[C@H](O)C(=O)O1)OC
Name:(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-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).
  • 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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