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BioLiP

PDB CCD ID: HR4
Number of entries in BioLiP: 2
Chemical formula: C17 H17 F N5 O5 P S2
InChI: InChI=1S/C17H17FN5O5PS2/c18-9-3-1-8(2-4-9)6-31-17-22-11-14(19)20-7-21-15(11)23(17)16-12(24)13-10(27-16)5-26-29(25,30)28-13/h1-4,7,10,12-13,16,24H,5-6H2,(H,25,30)(H2,19,20,21)/t10-,12-,13-,16-,29+/m1/s1
InChIKey: HQPHMVRGPVFPCD-BVGSDMBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O)N)F
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccc(F)cc5)nc12
ACDLabs 12.01Fc1ccc(cc1)CSc3nc2c(ncnc2n3C5OC4COP(=O)(OC4C5O)S)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccc(F)cc5)nc12
OpenEye OEToolkits 1.7.6c1cc(ccc1CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N)F
Name:(2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
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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