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BioLiP

PDB CCD ID: Y9H
Number of entries in BioLiP: 23
Chemical formula: C17 H19 F N4
InChI: InChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2
InChIKey: DWSFKWXDRBTTCG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF
ACDLabs 12.01FCCC1CCN(CC1)c1nc2nc3ccccc3n2cc1
Name:(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
ChEMBL: CHEMBL3546238
ZINC: ZINC000096923150
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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