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BioLiP

PDB CCD ID: 3TN
Number of entries in BioLiP: 1
Chemical formula: C24 H28 O4
InChI: InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)19-14-21(28-5)17(13-18(19)23)16-12-15(6-8-20(16)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
InChIKey: HEFCFLAGDDRJLE-VQHVLOKHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(=O)O)(C)C)C
CACTVS 3.341COc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C
CACTVS 3.341COc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)\C=C\c3cc(c1c(OC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
Name:(2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
ZINC: ZINC000038377702
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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