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BioLiP

PDB CCD ID: K39
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N5 O8 P S
InChI: InChI=1S/C13H20N5O8PS/c1-23-2-3-24-9-8(19)6(4-25-27(21,22)28)26-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,28)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1
InChIKey: QOLXKMFPGMBQJQ-WOUKDFQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCOC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=S)(O)O)O
OpenEye OEToolkits 2.0.7COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=S)(O)O)O
CACTVS 3.385COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3C(=O)NC(=Nc23)N
CACTVS 3.385COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
Name:2'-methoxyethyl-guanosine-5'-thiophosphate;
2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-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).
  • 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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