C3M

N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

Created:	2005-12-08
Last modified:	2021-03-01

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1 entries where C3M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	17

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Chemical Component Summary
Name	N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE
Synonyms	INHIBITOR OF THROMBIN
Systematic Name (OpenEye OEToolkits)	N-[(2R,3S)-3-amino-2-hydroxy-4-phenyl-butyl]naphthalene-2-sulfonamide
Formula	C₂₀ H₂₂ N₂ O₃ S
Molecular Weight	370.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(N)Cc3ccccc3
SMILES	CACTVS	3.341	N[CH](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3ccccc3c2
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H]([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N
InChI	InChI	1.03	InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
InChIKey	InChI	1.03	QSSWSEQPKCCATQ-VQTJNVASSA-N

Drug Info: DrugBank

DrugBank ID	DB07522
Name	N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE
Groups	experimental
Synonyms	N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	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