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BioLiP

PDB CCD ID: BAK
Number of entries in BioLiP: 5
Chemical formula: C17 H16 N8 O
InChI: InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
InChIKey: VVVXDHROXQUONB-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc(C(=[NH2+])\N)cc4n3
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
Name:BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
DrugBank: DB03213
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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