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- ChemComp-M9Z: ~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9Z
NameName: ~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide

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Chemical information

Composition
Formula: C24H28N8O4S / Number of atoms: 65 / Formula weight: 524.595 / Formal charge: 0
Others

6t37

Type: non-polymer / PDB classification: HETAIN / Three letter code: M9Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T37
History
Create componentOct 10, 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 3.385CN(C1=C(NCCCn2cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(nn3)CN)S(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN(C1=C(NCCCn2cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(nn3)CN)S(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34)

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InChIKey

InChI 1.03NGZWWWWROKKCNA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t37:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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