421

6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER

Created:	2005-06-02
Last modified:	2021-03-01

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1 entries where 421 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	17

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Chemical Component Summary
Name	6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER
Synonyms	METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBENZOYL)AMINO]-2-NAPHTHOATE
Systematic Name (OpenEye OEToolkits)	methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methyl-phenyl)carbonylamino]naphthalene-2-carboxylate
Formula	C₂₁ H₁₉ N₃ O₄
Molecular Weight	377.393
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)c2cc1c(cc(C(=[N@H])N)cc1)c(c2)NC(=O)c3cccc(O)c3C
SMILES	CACTVS	3.341	COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)N
Canonical SMILES	CACTVS	3.341	COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(\c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)/N
InChI	InChI	1.03	InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)
InChIKey	InChI	1.03	OUBRALHIKGRAMA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07074
Name	6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER
Groups	experimental
Synonyms	6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER

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