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BioLiP

PDB CCD ID: 7QJ
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F3 N3 O3
InChI: InChI=1S/C18H18F3N3O3/c1-24(13-7-3-5-11-4-2-6-12(11)13)15-10-14(18(19,20)21)22-17(23-15)27-9-8-16(25)26/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,25,26)
InChIKey: YMSJOQCCWIPKGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23
OpenEye OEToolkits 2.0.7CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC(=O)O)C(F)(F)F
Name:3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic 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).
  • 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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