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BioLiP

PDB CCD ID: BPG
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N5 O2
InChI: InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
InChIKey: JHBXNPBKSPYOFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1c3ncn(c3N=C(N1)Nc2ccccc2)CCCCO
CACTVS 3.341OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2
Name:9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
ChEMBL: CHEMBL406254
DrugBank: DB02495
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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