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- ChemComp-C4M: N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIME... -

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Basic information

EntryDatabase: PDB chemical components / ID: C4M
NameName: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
Synonyms: INHIBITOR OF THROMBIN

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Chemical information

Composition
Formula: C20H28N2O4S / Number of atoms: 55 / Formula weight: 392.512 / Formal charge: 0
Others

2c93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C4M / Model coordinates PDB-ID: 2C93
History
Create componentDec 9, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / ZINC / 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)(c1c(cc(OC)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2
CACTVS 3.341COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[CH](N)Cc2ccccc2
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1S(=O)(=O)NCC(C(Cc2ccccc2)N)O)C)C)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)N)O)C)C)OC

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InChI

InChI 1.03InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1

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InChIKey

InChI 1.03HORGTFOBJRCVMO-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
OpenEye OEToolkits 1.5.0N-[(2R,3S)-3-amino-2-hydroxy-4-phenyl-butyl]-4-methoxy-2,3,6-trimethyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2c93:
thrombin inhibitors

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