SEQ2FUN

BioLiP

PDB CCD ID: HFY
Number of entries in BioLiP: 3
Chemical formula: C17 H19 Cl N6 O4
InChI: InChI=1S/C17H19ClN6O4/c18-9-4-2-1-3-8(9)5-20-17-23-11-14(19)21-7-22-15(11)24(17)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1
InChIKey: HXRSLQGBEUJHPP-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccccc4Cl)nc12
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccccc4Cl)nc12
ACDLabs 12.01OC4C(n2c(nc1c(N)ncnc12)NCc3ccccc3Cl)OC(CO)C4O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl
Name:8-{[(2-chlorophenyl)methyl]amino}adenosine
ChEMBL: CHEMBL3427680
ZINC: ZINC000299861233
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).