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BioLiP

PDB CCD ID: LHF
Number of entries in BioLiP: 2
Chemical formula: C24 H28 Br N9 O5
InChI: InChI=1S/C24H28BrN9O5/c25-14-1-3-15(4-2-14)38-8-7-33-10-13(20(26)32-24(33)37)9-28-6-5-16-18(35)19(36)23(39-16)34-12-31-17-21(27)29-11-30-22(17)34/h1-4,10-12,16,18-19,23,28,35-36H,5-9H2,(H2,26,32,37)(H2,27,29,30)/t16-,18-,19-,23-/m1/s1
InChIKey: AFEXDGZCVHONJJ-DYVMYPEFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)N(CCOc2ccc(Br)cc2)C=C1CNCC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 2.0.5c1cc(ccc1OCCN2C=C(C(=NC2=O)N)CNCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Br
OpenEye OEToolkits 2.0.5c1cc(ccc1OCCN2C=C(C(=NC2=O)N)CNCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Br
CACTVS 3.385NC1=NC(=O)N(CCOc2ccc(Br)cc2)C=C1CNCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
Name:5-[[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]methyl]-4-azanyl-1-[2-(4-bromanylphenoxy)ethyl]pyrimidin-2-one
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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