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BioLiP Library

PDB CCD ID: 813
Number of entries in BioLiP: 1
Chemical formula: C24 H32 O4
InChI: InChI=1S/C24H32O4/c1-15-7-10-23(3,4)8-6-9-24(5)17(13-19(15)25)12-18-16(2)11-20(26)21(27)14-22(18)28-24/h6-8,11,14,17,19,25H,9-10,12-13H2,1-5H3,(H,26,27)/b8-6+,15-7-/t17-,19-,24-/m0/s1
InChIKey: REJAHZFROGUZPE-OVLCLZAISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC/1=C/CC(C)(C)\C=C\C[C@]2(C)OC3=C(C[C@H]2C[C@@H]/1O)C(=CC(=O)C(=C3)O)C
OpenEye OEToolkits 2.0.7CC1=CCC(C=CCC2(C(CC1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C
OpenEye OEToolkits 2.0.7C/C/1=C/CC(/C=C/C[C@]2([C@H](C[C@@H]1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C
CACTVS 3.385CC1=CCC(C)(C)C=CC[C]2(C)OC3=C(C[CH]2C[CH]1O)C(=CC(=O)C(=C3)O)C
Name:(1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-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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