SEQ2FUN

BioLiP

PDB CCD ID: ABR
Number of entries in BioLiP: 0
Chemical formula: C18 H22 N5 O7 P
InChI: InChI=1S/C18H22N5O7P/c24-12-6-15(30-14(12)8-29-31(26,27)28)23-10-22-16-17(20-9-21-18(16)23)19-7-13(25)11-4-2-1-3-5-11/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,21)(H2,26,27,28)/t12-,13-,14+,15+/m0/s1
InChIKey: XQQQZMWASYSYAT-BYNSBNAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](CNc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH](O)c4ccccc4)ncnc23
ACDLabs 10.04O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCC(O)c3ccccc3)CC4O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC[C@H](O)c4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CNc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O)O
Name:(R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
ZINC: ZINC000058660404
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).