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BioLiP

PDB CCD ID: F2V
Number of entries in BioLiP: 8
Chemical formula: C20 H20 Cl F3 N6
InChI: InChI=1S/C20H20ClF3N6/c1-28-12-27-17-16(28)18(26-11-25-17)30-7-5-19(10-30)4-6-29(9-19)13-2-3-14(15(21)8-13)20(22,23)24/h2-3,8,11-12H,4-7,9-10H2,1H3/t19-/m1/s1
InChIKey: CAPZLSKZPWSIKV-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cnc2c1c(ncn2)N3CCC4(C3)CCN(C4)c5ccc(c(c5)Cl)C(F)(F)F
CACTVS 3.385Cn1cnc2ncnc(N3CC[C@@]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12
CACTVS 3.385Cn1cnc2ncnc(N3CC[C]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12
OpenEye OEToolkits 2.0.7Cn1cnc2c1c(ncn2)N3CC[C@]4(C3)CCN(C4)c5ccc(c(c5)Cl)C(F)(F)F
Name:6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine
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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