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BioLiP

PDB CCD ID: L79
Number of entries in BioLiP: 1
Chemical formula: C25 H30 O3
InChI: InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+/t17-,19?,22?/m1/s1
InChIKey: WFLQBFXZEVUXMT-UEOKTHRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)C=CC(=O)O)(C)C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)\C=C\C(=O)O)(C)C)C
ACDLabs 10.04O=C(O)\C=C\C3OC4C=CC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)C4C3
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[C@@H]4O[C@@H](C[C@H]34)\C=C\C(O)=O
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[CH]4O[CH](C[CH]34)C=CC(O)=O
Name:(S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID
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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