427

(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE

Created:	2005-06-02
Last modified:	2024-09-27

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1 entries where 427 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

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Chemical Component Summary
Name	(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
Systematic Name (OpenEye OEToolkits)	1-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]guanidine
Formula	C₁₀ H₁₄ B N₃ O₃
Molecular Weight	235.047
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
SMILES	CACTVS	3.341	NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)Nc1ccc(cc1)B2OCC(O2)CO
Canonical SMILES	CACTVS	3.341	NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO
InChI	InChI	1.03	InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
InChIKey	InChI	1.03	PTRUIYBNRUNGLM-SECBINFHSA-N

Drug Info: DrugBank

DrugBank ID	DB07077
Name	(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenyl)guanidine
Groups	experimental
Synonyms	(R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenyl)guanidine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Coagulation factor XI	MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVC...	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