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BioLiP

PDB CCD ID: 6CP
Number of entries in BioLiP: 2
Chemical formula: C18 H20 Cl N5 O
InChI: InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
InChIKey: OUEGMEMDEAOAEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
CACTVS 3.341Clc1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
ACDLabs 10.04Clc1cccc(c1)Nc3nc(OCC2CCCCC2)c4c(n3)ncn4
Name:6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
ChEMBL: CHEMBL341273
DrugBank: DB07203
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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