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BioLiP

PDB CCD ID: HR6
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N5 O5 P S2
InChI: InChI=1S/C17H18N5O5PS2/c18-14-11-15(20-8-19-14)22(17(21-11)30-7-9-4-2-1-3-5-9)16-12(23)13-10(26-16)6-25-28(24,29)27-13/h1-5,8,10,12-13,16,23H,6-7H2,(H,24,29)(H2,18,19,20)/t10-,12-,13-,16-,28+/m1/s1
InChIKey: CXSXQZZDDPUUEA-LXJUGQNYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccccc5)nc12
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccccc5)nc12
ACDLabs 12.01O=P4(OCC5OC(n2c3ncnc(N)c3nc2SCc1ccccc1)C(O)C5O4)S
OpenEye OEToolkits 1.7.6c1ccc(cc1)CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N
Name:(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-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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