SEQ2FUN

BioLiP

PDB CCD ID: QA2
Number of entries in BioLiP: 3
Chemical formula: C18 H22 N6 O4
InChI: InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKey: XTPOZVLRZZIEBW-SCFUHWHPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
ACDLabs 12.01Nc1ccc(cc1)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
CACTVS 3.385Nc1ccc(CCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N
Name:N-[2-(4-aminophenyl)ethyl]adenosine
ChEMBL: CHEMBL1256714
ZINC: ZINC000008660412
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).