SEQ2FUN

BioLiP

PDB CCD ID: XAE
Number of entries in BioLiP: 0
Chemical formula: C14 H16 N5 O6 P
InChI: InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1
InChIKey: UFFSWZZTZZDDDX-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2cc3n(cnc3cc12)[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4
OpenEye OEToolkits 1.5.0c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)ncnc2N
CACTVS 3.341Nc1ncnc2cc3n(cnc3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4
ACDLabs 10.04O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O
OpenEye OEToolkits 1.5.0c1c2c(cc3c1ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)ncnc2N
Name:3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
ZINC: ZINC000058638818
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).