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BioLiP Library

PDB CCD ID: 7LF
Number of entries in BioLiP: 1
Chemical formula: C22 H18 F N2 O
InChI: InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1
InChIKey: ZBYPLLMQZPJMEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C
CACTVS 3.385Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F
Name:1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
ChEMBL: CHEMBL4804072
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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