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BioLiP

PDB CCD ID: 7AH
Number of entries in BioLiP: 1
Chemical formula: C21 H22 F N3 O
InChI: InChI=1S/C21H22FN3O/c22-16-3-1-14(2-4-16)11-21(26)25-17-5-6-20-18(12-17)19(13-24-20)15-7-9-23-10-8-15/h1-6,12-13,15,23-24H,7-11H2,(H,25,26)
InChIKey: UQJDOYKPKPJIFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)CC(=O)Nc2ccc3ncc(c3c2)C4CCNCC4
CACTVS 3.385Fc1ccc(CC(=O)Nc2ccc3[nH]cc(C4CCNCC4)c3c2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(=O)Nc2ccc3c(c2)c(c[nH]3)C4CCNCC4)F
Name:2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide
ChEMBL: CHEMBL3344386
ZINC: ZINC000098208568
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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