785

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE

Created:	2003-03-14
Last modified:	2024-09-27

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2 entries where 785 is found as a standalone ligand1 entries where 785 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	17

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Chemical Component Summary
Name	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE
Synonyms	CRA_9785
Systematic Name (OpenEye OEToolkits)	2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-4-(trifluoromethoxy)phenolate
Formula	C₁₅ H₁₁ F₃ N₄ O₂
Molecular Weight	336.269
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)Oc3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])cc3
SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)(F)F)ccc3[O-]
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])OC(F)(F)F
Canonical SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)(F)F)ccc3[O-]
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
InChIKey	InChI	1.03	PJUALJXOBAXGBO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB03595
Name	CRA_9785
Groups	experimental
Synonyms	CRA_9785

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Serine protease 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