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BioLiP

PDB CCD ID: 82K
Number of entries in BioLiP: 2
Chemical formula: C26 H32 F3 N O4
InChI: InChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1
InChIKey: HXLPZGNZHMZDIY-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
CACTVS 3.385CCCCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)CC(CC)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)C[C@H](CC)C(=O)O
Name:(2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
ZINC: ZINC000028652264
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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