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BioLiP

PDB CCD ID: N20
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N5 O2
InChI: InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
InChIKey: RFSDQDHHBKYQOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
ACDLabs 10.04n2c1c(ncn1)c(nc2Nc3ccc(O)cc3)OCC4CCCCC4
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)O
Name:6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
ChEMBL: CHEMBL340813
DrugBank: DB08233
ZINC: ZINC000020149015
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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