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BioLiP

PDB CCD ID: A1BBC
Number of entries in BioLiP: 4
Chemical formula: C10 H14 F N2 O9 P
InChI: InChI=1S/C10H14FN2O9P/c11-6-7(15)5(3-21-23(18,19)20)22-9(6)13-1-4(2-14)8(16)12-10(13)17/h1,5-7,9,14-15H,2-3H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7-,9-/m1/s1
InChIKey: MCTFWHKMGAFQIE-JVZYCSMKSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(F)C1O
OpenEye OEToolkits 2.0.7C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)CO
CACTVS 3.385OCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O
OpenEye OEToolkits 2.0.7C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)F)CO
CACTVS 3.385OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O
Name:1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione
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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