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BioLiP

PDB CCD ID: FEZ
Number of entries in BioLiP: 3
Chemical formula: C22 H30 O4
InChI: InChI=1S/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6-/t19-,20+,22+/m1/s1
InChIKey: AVRRAMZPNSQDIW-TUNDKXTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CCCC(C=CC(C(C1)OC(=O)c2ccc(cc2)O)C(C)C)(C)O
CACTVS 3.385CC(C)[CH]1C=C[C](C)(O)CCC=C(C)C[CH]1OC(=O)c2ccc(O)cc2
CACTVS 3.385CC(C)[C@H]1\C=C/[C@@](C)(O)CC\C=C(C)/C[C@@H]1OC(=O)c2ccc(O)cc2
ACDLabs 12.01C1CC=C(C)CC(C(C=CC1(C)O)C(C)C)OC(=O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.4C/C/1=C/CC[C@](/C=C\[C@@H]([C@H](C1)OC(=O)c2ccc(cc2)O)C(C)C)(C)O
Name:(1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate;
FEROLINE
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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