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C3M : Summary
Code
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C3M
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One-letter code
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X
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Molecule name
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N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE
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Synonyms
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INHIBITOR OF THROMBIN
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Systematic names
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Formula
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C20 H22 N2 O3 S
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Formal charge
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0
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Molecular weight
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370.465 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(N)Cc3ccccc3 |
SMILES
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CACTVS |
3.341 |
N[CH](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3ccccc3c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c2ccc3ccccc3c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@@H]([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N |
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IUPAC InChI | 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 |
IUPAC InChI key | QSSWSEQPKCCATQ-VQTJNVASSA-N |
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wwPDB Information |
Atom count
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48 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-12-08
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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