SEQ2FUN

BioLiP

PDB CCD ID: FYA
Number of entries in BioLiP: 2
Chemical formula: C19 H25 N6 O7 P
InChI: InChI=1S/C19H25N6O7P/c20-12(6-11-4-2-1-3-5-11)7-30-33(28,29)31-8-13-15(26)16(27)19(32-13)25-10-24-14-17(21)22-9-23-18(14)25/h1-5,9-10,12-13,15-16,19,26-27H,6-8,20H2,(H,28,29)(H2,21,22,23)/t12-,13+,15+,16+,19+/m0/s1
InChIKey: XNEAAYNJQROQFE-BPAMBQHCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@H](CO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4
ACDLabs 10.04O=P(O)(OCC(N)Cc1ccccc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](CO[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(COP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4
Name:ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE]
ZINC: ZINC000015286878
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).