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BioLiP

PDB CCD ID: IF9
Number of entries in BioLiP: 6
Chemical formula: C11 H16 F N5 O9 P2 S
InChI: InChI=1S/C11H16FN5O9P2S/c1-11(12)6(18)4(2-24-28(23,29)26-27(20,21)22)25-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,29)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-,28+/m1/s1
InChIKey: QCBAKKHBHHSVKS-VXAAHYPFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)CO[P@@](=O)(OP(=O)(O)O)S)O)F
CACTVS 3.385C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.7CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(OP(=O)(O)O)S)O)F
CACTVS 3.385C[C]1(F)[CH](O)[CH](CO[P](S)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
Name:[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate
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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