801

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE

Created:	2003-03-14
Last modified:	2021-03-01

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4 entries where 801 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	17

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Chemical Component Summary
Name	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE
Synonyms	CRA_1801
Systematic Name (OpenEye OEToolkits)	2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]pyridin-3-olate
Formula	C₁₃ H₁₁ N₅ O
Molecular Weight	253.259
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]c3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N
SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
Canonical SMILES	CACTVS	3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
InChI	InChI	1.03	InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
InChIKey	InChI	1.03	FQCDQFDJHSXQKY-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	DB03016
Name	CRA_1801
Groups	experimental
Synonyms	CRA_1801

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