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BioLiP

PDB CCD ID: 0I1
Number of entries in BioLiP: 1
Chemical formula: C19 H20 F2 N4 O
InChI: InChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2
InChIKey: UTHXOPCOQREWLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F
ACDLabs 12.01FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1
Name:(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
ChEMBL: CHEMBL4558147
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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