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BioLiP

PDB CCD ID: K8H
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N6 O3
InChI: InChI=1S/C19H28N6O3/c20-16-12-2-9-25(17(12)23-11-22-16)18-15(27)14(26)13(28-18)10-24-8-1-3-19(24)4-6-21-7-5-19/h2,9,11,13-15,18,21,26-27H,1,3-8,10H2,(H2,20,22,23)/t13-,14-,15-,18-/m1/s1
InChIKey: RERIOYBALRXMSF-ATNYBXOESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CN4CCCC45CCNCC5)O)O
OpenEye OEToolkits 2.0.7c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CCCC45CCNCC5)O)O
CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O
Name:(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
ChEMBL: CHEMBL4595238
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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