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BioLiP

PDB CCD ID: 7SY
Number of entries in BioLiP: 2
Chemical formula: C29 H30 F N O4
InChI: InChI=1S/C29H30FNO4/c30-25-9-6-8-23(19-25)21-12-14-22(15-13-21)29(34)31(26-16-17-26)20-24-7-3-4-10-27(24)35-18-5-1-2-11-28(32)33/h3-4,6-10,12-15,19,26H,1-2,5,11,16-18,20H2,(H,32,33)
InChIKey: MNZOAOAVCAPVOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(c4)F)OCCCCCC(=O)O
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(F)c4
ACDLabs 12.01c4c(CN(C1CC1)C(c3ccc(c2cc(F)ccc2)cc3)=O)c(ccc4)OCCCCCC(O)=O
Name:6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
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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