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BioLiP

PDB CCD ID: 3BK
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl2 N6 O4
InChI: InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
InChIKey: VBJKVZXRYLCYGQ-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12
CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12
ACDLabs 10.04Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)CO)N
OpenEye OEToolkits 1.5.0c1cc(c(cc1CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl)Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl)Cl
Name:(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;
8-[(3,4-dichlorobenzyl)amino]adenosine
ChEMBL: CHEMBL516357
DrugBank: DB07045
ZINC: ZINC000040913495
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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