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- ChemComp-7DX: (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DX
NameName: (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid

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Chemical information

Composition
Formula: C28H27N3O3S / Number of atoms: 62 / Formula weight: 485.597 / Formal charge: 0
Others

5m2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M2B
History
Create componentOct 12, 2016
Initial releaseJan 25, 2017
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 3.385OC(=O)[CH](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)CC(C5CCCCC5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)C[C@@H](C5CCCCC5)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H27N3O3S/c32-26(16-22(28(33)34)18-7-3-1-4-8-18)31-25-14-13-20-11-12-21(15-23(20)29-25)27-30-24(17-35-27)19-9-5-2-6-10-19/h2,5-6,9-15,17-18,22H,1,3-4,7-8,16H2,(H,33,34)(H,29,31,32)/t22-/m0/s1

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InChIKey

InChI 1.03APWRCWKBBYBSJJ-QFIPXVFZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid

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PDB entries

Showing all 1 items

PDB-5m2b:
Yeast 20S proteasome with human beta5i (1-138) and human beta6 (97-111; 118-133) in complex with thiazole based inhibitor Ro19

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