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BioLiP

PDB CCD ID: BC3
Number of entries in BioLiP: 3
Chemical formula: C12 H11 N5 O
InChI: InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N
CACTVS 3.341NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cn2)Cc3cccnc3
Name:2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
peldesine,BCX-34
ChEMBL: CHEMBL311300
DrugBank: DB02568
ZINC: ZINC000005420970
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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