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BioLiP

PDB CCD ID: VPJ
Number of entries in BioLiP: 1
Chemical formula: C17 H19 F N8 O S2
InChI: InChI=1S/C17H19FN8OS2/c18-10-3-5-11(6-4-10)21-15-23-13(22-14(19)24-15)9-28-17-26-25-16(29-17)20-8-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H,20,25)(H3,19,21,22,23,24)
InChIKey: YMCUEXLWILKXTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(nc(n2)N)CSc3nnc(s3)NCC4CCCO4)F
CACTVS 3.385Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4ccc(F)cc4)n1
ACDLabs 12.01c2(NCC1CCCO1)nnc(s2)SCc4nc(Nc3ccc(cc3)F)nc(n4)N
Name:N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
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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