SEQ2FUN

BioLiP

PDB CCD ID: GFM
Number of entries in BioLiP: 1
Chemical formula: C12 H19 F N5 O12 P3
InChI: InChI=1S/C12H19FN5O12P3/c1-12(13,31(21,22)23)32(24,25)30-33(26,27)28-3-6-5(19)2-7(29-6)18-4-15-8-9(18)16-11(14)17-10(8)20/h4-7,19H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t5-,6+,7+,12+/m0/s1
InChIKey: MKPYQNARCBWQRN-WGVJZOHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[C@@](F)([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
ACDLabs 11.02O=P(O)(O)C(F)(C)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.7.0CC(F)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O
CACTVS 3.352C[C](F)([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 1.7.0C[C@](F)([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-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
ZINC: ZINC000058660911
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).