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BioLiP

PDB CCD ID: N41
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N6 O2
InChI: InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
InChIKey: RUUOIINPNMNPIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4
CACTVS 3.341NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3
Name:4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
ChEMBL: CHEMBL121941
DrugBank: DB08241
ZINC: ZINC000005933198
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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