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- ChemComp-57V: 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 57V
NameName: 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea

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Chemical information

Composition
Formula: C17H17N5OS / Number of atoms: 41 / Formula weight: 339.415 / Formal charge: 0
Others

5d6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D6Q
History
Create componentAug 13, 2015
Initial releaseNov 25, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(NCC)Nc2sc(c(\C=C\c1cccnc1)n2)c3nccc3
CACTVS 3.385CCNC(=O)Nc1sc(c2[nH]ccc2)c(C=Cc3cccnc3)n1
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)C=Cc3cccnc3

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Nc1sc(c2[nH]ccc2)c(/C=C/c3cccnc3)n1
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)/C=C/c3cccnc3

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InChI

InChI 1.03InChI=1S/C17H17N5OS/c1-2-19-16(23)22-17-21-14(8-7-12-5-3-9-18-11-12)15(24-17)13-6-4-10-20-13/h3-11,20H,2H2,1H3,(H2,19,21,22,23)/b8-7+

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InChIKey

InChI 1.03KXSSNSOHTLLWNT-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
OpenEye OEToolkits 1.9.21-ethyl-3-[4-[(E)-2-pyridin-3-ylethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea

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PDB entries

Showing all 1 items

PDB-5d6q:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand

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