SEQ2FUN

BioLiP

PDB CCD ID: CJ1
Number of entries in BioLiP: 0
Chemical formula: C11 H14 N3 O8 P
InChI: InChI=1S/C11H14N3O8P/c15-6-3-8(22-7(6)4-21-23(18,19)20)14-2-1-5-9(14)12-11(17)13-10(5)16/h1-2,6-8,15H,3-4H2,(H2,18,19,20)(H2,12,13,16,17)/t6-,7+,8+/m0/s1
InChIKey: KGLSEDQJBHBOAW-XLPZGREQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3c(O)nc(O)nc23
OpenEye OEToolkits 2.0.6c1cn(c2c1c(nc(n2)O)O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3c(O)nc(O)nc23
OpenEye OEToolkits 2.0.6c1cn(c2c1c(nc(n2)O)O)C3CC(C(O3)COP(=O)(O)O)O
ACDLabs 12.01c3(nc2n(C1CC(C(COP(O)(=O)O)O1)O)ccc2c(n3)O)O
Name:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
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).