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439 : Summary
Code 
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439
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One-letter code
|
X
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Molecule name
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6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE
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Systematic names
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Formula
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C25 H26 Cl N3 O3 S
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Formal charge
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0
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Molecular weight
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484.01 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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CACTVS |
3.352 |
CN(C)[CH]1CCc2cc(ccc12)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
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SMILES
|
OpenEye OEToolkits |
1.6.1 |
CN(C)C1CCc2c1ccc(c2)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl |
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Canonical SMILES
|
CACTVS |
3.352 |
CN(C)[C@@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
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Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
CN(C)[C@@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl |
|
IUPAC InChI | InChI=1S/C25H26ClN3O3S/c1-28(2)24-10-5-18-14-20(7-9-22(18)24)29-12-11-23(25(29)30)27-33(31,32)21-8-4-16-13-19(26)6-3-17(16)15-21/h3-4,6-9,13-15,23-24,27H,5,10-12H2,1-2H3/t23-,24+/m0/s1 |
IUPAC InChI key | DBFTVRMJVISJEX-BJKOFHAPSA-N |
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wwPDB Information |
Atom count
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59 (33 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
|
No
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Standard parent
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Not Assigned
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Defined at
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2011-02-02
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Last modified at
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2011-06-04
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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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Protein Data Bank 
