SEQ2FUN

BioLiP

PDB CCD ID: N5I
Number of entries in BioLiP: 0
Chemical formula: C13 H15 N2 O8 P
InChI: InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChIKey: FQCJFJRLZCIFHB-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)O)O)cc1[N+](=O)[O-]
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c2cc1ccn(c1cc2)C3OC(C(O)C3)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1cc2c(ccn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)cc1[N+](=O)[O-]
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O
Name:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE;
5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE
DrugBank: DB08245
ZINC: ZINC000053683036
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).