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BioLiP

PDB CCD ID: 7OP
Number of entries in BioLiP: 4
Chemical formula: C18 H16 F3 N5 O
InChI: InChI=1S/C18H16F3N5O/c1-11-6-15(26-17(24-11)22-10-23-26)13-7-18(20,21)9-25(8-13)16(27)12-2-4-14(19)5-3-12/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1
InChIKey: IWFCNIDUKUQMFM-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
CACTVS 3.385Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
ACDLabs 12.01n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F
Name:[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
ZINC: ZINC000584905392
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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