SEQ2FUN

BioLiP

PDB CCD ID: Q8C
Number of entries in BioLiP: 3
Chemical formula: C17 H19 N5 O4
InChI: InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4ccccc4)ncnc23
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4)ncnc23
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
ACDLabs 12.01OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Name:N-benzyladenosine
ChEMBL: CHEMBL388757
ZINC: ZINC000001318428
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).