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BioLiP

PDB CCD ID: 120
Number of entries in BioLiP: 3
Chemical formula: C13 H12 N5 O
InChI: InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1
InChIKey: PUOKYJMONGPAIM-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC=CNC3=O
ACDLabs 10.04O=C3NC=CC=C3c2nc1cc(ccc1n2)\C(=[NH2+])N
Name:2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
DrugBank: DB04442
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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