BBA

2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE

Created: 1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count58
Aromatic Bond Count12
2D diagram of BBA
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Chemical Component Summary

Name2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
SynonymsBIS-BENZAMIDINE
Systematic Name (OpenEye OEToolkits)4-[[(1S,3S)-3-[(4-carbamimidoylphenyl)methyl]-2-oxo-cycloheptyl]methyl]benzenecarboximidamide
FormulaC23 H28 N4 O
Molecular Weight376.495
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
SMILESCACTVS3.341NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3ccc(cc3)C(N)=N)C2=O)cc1
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
Canonical SMILESCACTVS3.341 NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(cc3)C(N)=N)C2=O)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1C[C@@H]2CCCC[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
InChIInChI1.03 InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
InChIKeyInChI1.03 BXYGSMRTHHSAHZ-PMACEKPBSA-N

Drug Info: DrugBank

DrugBank IDDB02081 
NameBis-Benzamidine
Groups experimental
SynonymsBis-Benzamidine

Drug Targets

NameTarget SequencePharmacological ActionActions
Trypsin-1MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...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

Related Resource References

Resource NameReference
PubChem 17753851