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BioLiP

PDB CCD ID: ZF7
Number of entries in BioLiP: 1
Chemical formula: C28 H31 F6 N O3
InChI: InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18-,19-,20+,21-,22+/m0/s1
InChIKey: PZASAAIJIFDWSB-CUWQMCGTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
CACTVS 3.385C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
ACDLabs 12.01FC(F)(F)C1CCC(CC1)Oc1ccc2ccc(cc2c1C(F)(F)F)C(C)N1C2CC(CC1CC2)C(=O)O
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4[C@@H]5CC[C@H]4CC(C5)C(=O)O
CACTVS 3.385C[CH](N1[CH]2CC[CH]1C[CH](C2)C(O)=O)c3ccc4ccc(O[CH]5CC[CH](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
Name:(1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid;
BIO-32546
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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