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BioLiP

PDB CCD ID: G1M
Number of entries in BioLiP: 1
Chemical formula: C12 H20 N5 O12 P3
InChI: InChI=1S/C12H20N5O12P3/c1-5(30(20,21)22)31(23,24)29-32(25,26)27-3-7-6(18)2-8(28-7)17-4-14-9-10(17)15-12(13)16-11(9)19/h4-8,18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t5-,6+,7-,8-/m1/s1
InChIKey: KAYWITWNVLLSPS-ULAWRXDQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
ACDLabs 11.02O=P(O)(O)C(C)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.7.0CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O
CACTVS 3.352C[C@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 1.7.0C[C@@H]([P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)P(=O)(O)O
Name:2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine
ZINC: ZINC000058660833
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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