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- ChemComp-H3U: 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisu... -

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Basic information

EntryDatabase: PDB chemical components / ID: H3U
NameName: 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid

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Chemical information

Composition
Formula: C25H21N3O11S3 / Number of atoms: 63 / Formula weight: 635.643 / Formal charge: 0
Others

7d4f

Type: non-polymer / PDB classification: HETAIN / Three letter code: H3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D4F
History
Create componentNov 2, 2020
Initial releaseNov 11, 2020
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 3.385Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2cccc(c2)N)C(=O)Nc3ccc(c4c3c(cc(c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2cccc(c2)N)C(=O)Nc3ccc(c4c3c(cc(c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C25H21N3O11S3/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39)

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InChIKey

InChI 1.03FWPDBHFZCRXISJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7d4f:
Structure of COVID-19 RNA-dependent RNA polymerase bound to suramin

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