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BioLiP Library

PDB CCD ID: ERS
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N6 O4
InChI: InChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
InChIKey: FVRJZHPJEJJPPT-WVSUBDOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc5
ACDLabs 12.01n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5
Name:(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
ChEMBL: CHEMBL2042164
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)(download the PDF file).
  • 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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