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BioLiP

PDB CCD ID: 2A6
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N5 O
InChI: InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
InChIKey: XWWRLKIBRPJQJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
ACDLabs 10.04n2c(OCC1CCCCC1)c4c(nc2Nc3ccccc3)ncn4
CACTVS 3.341C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24
Name:2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
ChEMBL: CHEMBL122264
DrugBank: DB06948
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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