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BioLiP

PDB CCD ID: 5LO
Number of entries in BioLiP: 1
Chemical formula: C26 H30 O3
InChI: InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1
InChIKey: PLLRIXHLFVZTMU-GJZUVCINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(CCC(c2c1cc3c(c2)OC4C3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2cc3c(O[C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12
OpenEye OEToolkits 2.0.4CC1(CCC(c2c1cc3c(c2)O[C@H]4[C@@]3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12
Name:4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid
ChEMBL: CHEMBL3781132
ZINC: ZINC000584904846
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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