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BioLiP

PDB CCD ID: 2KU
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N5 O
InChI: InChI=1S/C9H13N5O/c1-15-4-2-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKey: BUGJFSHIPBSLKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c1c(ncn1)c(nc2)NCCCOC
OpenEye OEToolkits 1.7.0COCCCNc1c2c([nH]cn2)ncn1
CACTVS 3.370COCCCNc1ncnc2[nH]cnc12
Name:N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE
ChEMBL: CHEMBL1488445
ZINC: ZINC000002719608
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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