BAB

BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE

Created:	1999-07-08
Last modified:	2011-06-04

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9 entries where BAB is found as a standalone ligand

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Chemical Details
Formal Charge	3
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	20

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Chemical Component Summary
Name	BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
Systematic Name (OpenEye OEToolkits)	[amino-[2-[[6-(amino-azaniumylidene-methyl)-1H-benzimidazol-3-ium-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
Formula	C₁₇ H₁₉ N₈
Molecular Weight	335.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1ccc(cc1nc2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[NH2+])N
SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N
Canonical SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N
InChI	InChI	1.03	InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
InChIKey	InChI	1.03	QZKOOEFIMWKZPK-UHFFFAOYSA-Q

Drug Info: DrugBank

DrugBank ID	DB01705
Name	Bis(5-Amidino-Benzimidazolyl)Methane
Groups	experimental
Synonyms	Bis(5-Amidino-Benzimidazolyl)Methane

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Trypsin-1	MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...	unknown
Botulinum neurotoxin type B	MPVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERY...	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