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BioLiP

PDB CCD ID: 8Z8
Number of entries in BioLiP: 2
Chemical formula: C19 H17 Cl F3 N5 O
InChI: InChI=1S/C19H17ClF3N5O/c1-29-12-6-10-2-3-11(7-12)27(10)18-16(15-13(22)4-9(21)5-14(15)23)17(20)26-19-24-8-25-28(18)19/h4-5,8,10-12H,2-3,6-7H2,1H3/t10-,11+,12+
InChIKey: QLFREGOMFNYDON-GDNZZTSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F
OpenEye OEToolkits 2.0.6COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F
CACTVS 3.385CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
CACTVS 3.385CO[CH]1C[CH]2CC[CH](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
Name:5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
ChEMBL: CHEMBL4794363
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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