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BioLiP

PDB CCD ID: 156
Number of entries in BioLiP: 1
Chemical formula: C24 H26 O3
InChI: InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
InChIKey: ZXQHMEUGMCXKLO-KPKJPENVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(=O)O)(C)C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)C=Cc3ccc(cc3)C(O)=O
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(=O)O)(C)C)C
ACDLabs 10.04O=C(O)c1ccc(cc1)\C=C\C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C
Name:4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID
ChEMBL: CHEMBL95700
DrugBank: DB02466
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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