SEQ2FUN

BioLiP

PDB CCD ID: A1I5K
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N7 O7 P
InChI: InChI=1S/C13H20N7O7P/c1-5(14)12(22)19-7-6(2-26-28(23,24)25)27-13(9(7)21)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21H,2,14H2,1H3,(H,19,22)(H2,15,16,17)(H2,23,24,25)/t5-,6+,7+,9+,13+/m0/s1
InChIKey: FHCKRSCKZVNKEP-AYEBZEFBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.385C[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NC1[C@H](O[C@H](C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)N
OpenEye OEToolkits 2.0.7CC(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)N
Name:[5-(4-amino-1,2,3-triazatricyclo[1.1.0.02,4]butan-1-yl)-3-(2-aminopropanoylamino)-4-hydroxy-2,3-dihydrofuran-2,4-diylium-2-yl]methoxy-hydroxy-keto-phosphonium
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).