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BioLiP

PDB CCD ID: 754
Number of entries in BioLiP: 4
Chemical formula: C26 H36 O3
InChI: InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(CCC2(C)C)(C)C
CACTVS 3.352CCCOc1cc2c(cc1C(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC2(C)C
ACDLabs 11.02O=C(O)\C=C(\C=C\C=C(/c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)C)C
OpenEye OEToolkits 1.7.0CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
CACTVS 3.352CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C
Name:(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
ChEMBL: CHEMBL109581
ZINC: ZINC000001892655
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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