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FUN : Summary
Code
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FUN
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One-letter code
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X
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Molecule name
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5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID
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Synonyms
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Furosemide
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Systematic names
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Formula
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C12 H11 Cl N2 O5 S
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Formal charge
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0
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Molecular weight
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330.744 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2 |
SMILES
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CACTVS |
3.370 |
N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl |
Canonical SMILES
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CACTVS |
3.370 |
N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl |
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IUPAC InChI | InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) |
IUPAC InChI key | ZZUFCTLCJUWOSV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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32 (21 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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2005-09-13
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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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