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BioLiP

PDB CCD ID: BM6
Number of entries in BioLiP: 7
Chemical formula: C24 H27 O4
InChI: InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1
InChIKey: ZZUKALQMHNSWTK-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C(C)(C)CCC4(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])(C)C)C
Name:4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID;
BMS649
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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