BAH

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

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

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3 entries where BAH is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	20

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Chemical Component Summary
Name	BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
Systematic Name (OpenEye OEToolkits)	[amino-[2-[[6-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-dihydroxy-methyl]-3H-benzimidazol-5-yl]methylidene]azanium
Formula	C₁₇ H₁₈ N₈ O₂
Molecular Weight	366.377
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c4ccc(C(=[NH2+])\N)cc4nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N
SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c4cc(ccc4n3)C(=[NH2+])N)(O)O
Canonical SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c4cc(ccc4n3)C(=[NH2+])N)(O)O
InChI	InChI	1.03	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	InChI	1.03	ZLAHDRAQCSQPOC-UHFFFAOYSA-P

Drug Info: DrugBank

DrugBank ID	DB04301
Name	Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate
Groups	experimental
Synonyms	Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

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