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- ChemComp-5D3: 10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5D3
NameName: 10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine

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Chemical information

Composition
Formula: C20H17N5O2S3 / Number of atoms: 47 / Formula weight: 455.576 / Formal charge: 0
Others

7p2a
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5D3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2A
History
Create componentJul 8, 2021
Initial releaseOct 4, 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 3.385CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)S(=O)(=O)c2c3nc(c4c(n3nn2)ccs4)NCc5cccs5

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)S(=O)(=O)c2c3nc(c4c(n3nn2)ccs4)NCc5cccs5

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InChI

InChI 1.03InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)

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InChIKey

InChI 1.03UYFZCWXRMHSLTC-UHFFFAOYSA-N

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PDB entries

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PDB-8blp:
Human Urea Transporter UT-B/UT1 in Complex with Inhibitor UTBinh-14

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