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- ChemComp-HFF: 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: HFF
NameName: 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
Synonyms: (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

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Chemical information

Composition
Formula: C21H24N4O3S2 / Number of atoms: 54 / Formula weight: 444.57 / Formal charge: 0
Others

7r1x

Type: non-polymer / PDB classification: HETAIN / Three letter code: HFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R1X
History
Create componentFeb 7, 2022
Modify formulaFeb 7, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 15, 2023
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 3.385N[S](=O)(=O)c1ccc(CCNC(=S)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCN3C2CN(CC3=O)C(=S)NCCc4ccc(cc4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC(=S)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=S)NCCc4ccc(cc4)S(=O)(=O)N

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InChI

InChI 1.06InChI=1S/C21H24N4O3S2/c22-30(27,28)17-7-5-15(6-8-17)9-11-23-21(29)24-13-19-18-4-2-1-3-16(18)10-12-25(19)20(26)14-24/h1-8,19H,9-14H2,(H,23,29)(H2,22,27,28)/t19-/m0/s1

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InChIKey

InChI 1.06WAXCPJVEJJWBNS-IBGZPJMESA-N

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PDB entries

Showing all 2 items

PDB-7r1x:
human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

PDB-7yzh:
Schistosoma Mansoni Carbonic Anhydrase in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

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