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BioLiP

PDB CCD ID: 1RP
Number of entries in BioLiP: 2
Chemical formula: C10 H13 F N3 O9 P
InChI: InChI=1S/C10H13FN3O9P/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(23-10)2-22-24(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
InChIKey: RWCWUNIDADUVEZ-KAFVXXCXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)F
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)C(=NC(F)=C1)C(=O)N)C(O)C2O
OpenEye OEToolkits 1.7.6C1=C(N=C(C(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N)F
OpenEye OEToolkits 1.7.6C1=C(N=C(C(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N)F
CACTVS 3.370NC(=O)C1=NC(=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O)F
Name:6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
ZINC: ZINC000098208017
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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