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- ChemComp-CZ5: 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZ5
NameName: 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C17H17N7O2 / Number of atoms: 43 / Formula weight: 351.363 / Formal charge: 0
Others

6f8j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F8J
History
Create componentDec 13, 2017
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3

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InChI

InChI 1.03InChI=1S/C17H17N7O2/c1-2-19-17(26)23-15-9-14(24-8-4-7-21-24)13(11-20-15)16(25)22-12-5-3-6-18-10-12/h3-11H,2H2,1H3,(H,22,25)(H2,19,20,23,26)

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InChIKey

InChI 1.03JCTRAYIUGCXVJI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6f8j:
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide

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