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- ChemComp-NVQ: ~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: NVQ
NameName: ~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide

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Chemical information

Composition
Formula: C22H26BrN5O4S / Number of atoms: 59 / Formula weight: 536.442 / Formal charge: 0
Others

6tqg

Type: non-polymer / PDB classification: HETAIN / Three letter code: NVQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TQG
History
Create componentDec 16, 2019
Initial releaseAug 19, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CNCCCNC1=C(N(C)[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.7CNCCCNC1=C(C(=O)NC(=O)N1Cc2ccc(cc2)Br)N(C)S(=O)(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CNCCCNC1=C(N(C)[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.7CNCCCNC1=C(C(=O)NC(=O)N1Cc2ccc(cc2)Br)N(C)S(=O)(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30)

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InChIKey

InChI 1.03QIFWEJFIKAQPPP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tqg:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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