367

3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE

Created:	2005-06-21
Last modified:	2011-06-04

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1 entries where 367 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	17

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Chemical Component Summary
Name	3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
Systematic Name (OpenEye OEToolkits)	3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate
Formula	C₂₁ H₂₁ N₃ O₅ S
Molecular Weight	427.474
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(OCCCO)c1cc(ccc1)C(=O)Nc3c2cc(C(=[N@H])N)ccc2ccc3
SMILES	CACTVS	3.341	NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)N
Canonical SMILES	CACTVS	3.341	NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(/c1ccc2cccc(c2c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)\N
InChI	InChI	1.03	InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
InChIKey	InChI	1.03	PXERBGNIBOFZOW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07022
Name	3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate
Groups	experimental
Synonyms	3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate

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