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- ChemComp-KB2: (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KB2
NameName: (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one

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Chemical information

Composition
Formula: C24H33N5O / Number of atoms: 63 / Formula weight: 407.552 / Formal charge: 0
Others

3iut

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KB2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IUT
History
Create componentSep 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 11.02O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
CACTVS 3.352CCCC[CH](n1cc(nn1)[C](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
OpenEye OEToolkits 1.7.0CCCCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3

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SMILES CANONICAL

CACTVS 3.352CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
OpenEye OEToolkits 1.7.0CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NCc2ccc3c(c2)cccn3

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InChI

InChI 1.03InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1

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InChIKey

InChI 1.03XHOTUPQHXLRCJV-UPVQGACJSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one
OpenEye OEToolkits 1.6.1(3S)-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]-1,2,3-triazol-1-yl]heptan-2-one

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PDB entries

Showing all 1 items

PDB-3iut:
The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor

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