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- ChemComp-37W: 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37W
NameName: 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid

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Chemical information

Composition
Formula: C19H22N2O4S / Number of atoms: 48 / Formula weight: 374.454 / Formal charge: 0
Others

4two

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TWO
History
Create componentJul 2, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / ZINC / 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 12.01O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
CACTVS 3.385Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)

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InChIKey

InChI 1.03ZOPDRGUNCASWKP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
OpenEye OEToolkits 1.9.25-[[3-aminocarbonyl-4-(3,4-dimethylphenyl)-5-methyl-thiophen-2-yl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

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PDB-4two:
Human EphA3 Kinase domain in complex with compound 164

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