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- ChemComp-QTT: 2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: QTT
NameName: 2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid

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Chemical information

Composition
Formula: C23H32N4O2 / Number of atoms: 61 / Formula weight: 396.526 / Formal charge: 0
Others

7a0c

Type: non-polymer / PDB classification: HETAIN / Three letter code: QTT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A0C
History
Create componentAug 7, 2020
Initial releaseNov 4, 2020
External linksUniChem / ChemSpider / 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(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=O)Cc3cccc(C)n3
OpenEye OEToolkits 2.0.7Cc1cccc(n1)CN(C)C2CCCCC2N(Cc3cccc(n3)C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]2N(CC(O)=O)Cc3cccc(C)n3
OpenEye OEToolkits 2.0.7Cc1cccc(n1)CN(C)[C@H]2CCCC[C@@H]2N(Cc3cccc(n3)C)CC(=O)O

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InChI

InChI 1.03InChI=1S/C23H32N4O2/c1-17-8-6-10-19(24-17)14-26(3)21-12-4-5-13-22(21)27(16-23(28)29)15-20-11-7-9-18(2)25-20/h6-11,21-22H,4-5,12-16H2,1-3H3,(H,28,29)/t21-,22-/m0/s1

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InChIKey

InChI 1.03SKWHQCFCFFYXHR-VXKWHMMOSA-N

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PDB entries

Showing all 1 items

PDB-7a0c:
X-ray structure of NikA from Escherichia coli in complex with Fe-6-Me2-BPMCN

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