BAK

BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE

Created:	1999-07-28
Last modified:	2011-06-04

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5 entries where BAK is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	20

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Chemical Component Summary
Name	BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
Systematic Name (OpenEye OEToolkits)	[amino-[2-[[6-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]carbonyl]-3H-benzimidazol-5-yl]methylidene]azanium
Formula	C₁₇ H₁₆ N₈ O
Molecular Weight	348.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc(C(=[NH2+])\N)cc4n3
SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N
Canonical SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N
InChI	InChI	1.03	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	InChI	1.03	VVVXDHROXQUONB-UHFFFAOYSA-P

Drug Info: DrugBank

DrugBank ID	DB03213
Name	Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone
Groups	experimental
Synonyms	Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Trypsin-1	MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682