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5YD : Summary
Code
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5YD
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One-letter code
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X
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Molecule name
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4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide
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Systematic names
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Formula
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C20 H18 F N3 O3 S
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Formal charge
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0
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Molecular weight
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399.439 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F |
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IUPAC InChI | InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25) |
IUPAC InChI key | XVMFFIALWXXWPW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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46 (28 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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2016-01-05
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Last modified at
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2016-02-19
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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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