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- ChemComp-C3M: N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: C3M
NameName: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide
Synonyms: INHIBITOR OF THROMBIN

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Chemical information

Composition
Formula: C20H22N2O3S / Number of atoms: 48 / Formula weight: 370.465 / Formal charge: 0
Others

2c8y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3M / Model coordinates PDB-ID: 2C8Y
History
Create componentDec 8, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(N)Cc3ccccc3
CACTVS 3.341N[CH](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QSSWSEQPKCCATQ-VQTJNVASSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide
OpenEye OEToolkits 1.5.0N-[(2R,3S)-3-amino-2-hydroxy-4-phenyl-butyl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2c8y:
thrombin inhibitors

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