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BioLiP

PDB CCD ID: BAH
Number of entries in BioLiP: 3
Chemical formula: C17 H18 N8 O2
InChI: InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
InChIKey: ZLAHDRAQCSQPOC-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c4cc(ccc4n3)C(=[NH2+])N)(O)O
CACTVS 3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
ACDLabs 10.04n1c4ccc(C(=[NH2+])\N)cc4nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N
Name:BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
DrugBank: DB04301
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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