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BioLiP

PDB CCD ID: 394
Number of entries in BioLiP: 1
Chemical formula: C23 H26 F N O4
InChI: InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1
InChIKey: AANFHDFOMFRLLR-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)C(=O)Nc3ccc(cc3F)C(O)=O
ACDLabs 10.04O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3ccc(cc3F)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)[C@H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C
Name:R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID;
BMS270394
DrugBank: DB07031
ZINC: ZINC000003871759
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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