SEQ2FUN

BioLiP

PDB CCD ID: AYL
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N5 O8 P
InChI: InChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKey: AWKHKUUJFJBBRQ-NVQRDWNXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1cc(ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
OpenEye OEToolkits 1.7.0c1cc(ccc1CCCO[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O
ACDLabs 12.01O=P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
Name:5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
ZINC: ZINC000058660528
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).