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BioLiP

PDB CCD ID: SJO
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N5 O8 P
InChI: InChI=1S/C12H18N5O8P/c1-4-14-6-9(15-12(13)16-10(6)19)17(4)11-8(23-2)7(18)5(25-11)3-24-26(20,21)22/h5,7-8,11,18H,3H2,1-2H3,(H2,20,21,22)(H3,13,15,16,19)/t5-,7-,8-,11-/m1/s1
InChIKey: WTQBWOMAWHYVTP-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)OC)N=C(NC2=O)N
CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2c(C)nc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.7Cc1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OC)N=C(NC2=O)N
CACTVS 3.385CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2c(C)nc3C(=O)NC(=Nc23)N
Name:[(2R,3R,4R,5R)-5-(2-azanyl-8-methyl-6-oxidanylidene-1H-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl 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)(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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