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BioLiP

PDB CCD ID: 2E3
Number of entries in BioLiP: 1
Chemical formula: C24 H28 O3
InChI: InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
InChIKey: DYLLZSVPAUUSSB-VQHVLOKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.341Cc1cc2c(cc1c3cc(/C=C/C(O)=O)ccc3O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)\C=C\c3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
Name:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
ChEMBL: CHEMBL491294
ZINC: ZINC000039257798
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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