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- ChemComp-FO9: famotidine -

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Basic information

EntryDatabase: PDB chemical components / ID: FO9
NameName: famotidine

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Chemical information

Composition
Formula: C8H17N7O2S3 / Number of atoms: 37 / Formula weight: 339.461 / Formal charge: 0
Others

6g3q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FO9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G3Q
History
Create componentMar 26, 2018
Initial releaseNov 28, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
OpenEye OEToolkits 2.0.6C1C(=NC(=S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N

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SMILES CANONICAL

CACTVS 3.385NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
OpenEye OEToolkits 2.0.6C1C(=NC(=S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N

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InChI

InChI 1.03InChI=1S/C8H17N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h19H,1-4H2,(H2,9,15)(H4,10,11,14)(H2,12,16,17)

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InChIKey

InChI 1.03YFGRAZUYIUBWJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[2-[bis(azanyl)methylideneamino]-5~{H}-1,3-thiazol-4-yl]methylsulfanyl]-~{N}'-sulfamoyl-propanimidamide

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PDB entries

Showing all 4 items

PDB-6g3q:
Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine

PDB-6g3v:
Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine

PDB-7ul3:
CryoEM Structure of Inactive H2R Bound to Famotidine, Nb6M, and NabFab

PDB-8iyv:
Crystal structure of trypsin-famotidine complex at 2.10 Angstroms resolution

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