SEQ2FUN

BioLiP

PDB CCD ID: D3N
Number of entries in BioLiP: 0
Chemical formula: C16 H17 N2 O7 P
InChI: InChI=1S/C16H17N2O7P/c19-12-7-14(25-13(12)8-24-26(21,22)23)18-11-6-2-4-9-3-1-5-10(15(9)11)17-16(18)20/h1-6,12-14,19H,7-8H2,(H,17,20)(H2,21,22,23)/t12-,13+,14+/m0/s1
InChIKey: SQPAXPCPGSJUFJ-BFHYXJOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cccc3c2c(c1)NC(=O)N3C4CC(C(O4)COP(=O)(O)O)O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34
ACDLabs 12.01O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1cccc2ccc3)CC4O
OpenEye OEToolkits 1.7.6c1cc2cccc3c2c(c1)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one
ZINC: ZINC000098208781
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).