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- ChemComp-D0H: 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0H
NameName: 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C23H25N5O2 / Number of atoms: 55 / Formula weight: 403.477 / Formal charge: 0
Others

6f94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F94
History
Create componentDec 14, 2017
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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

CACTVS 3.385CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc3cccc(c3)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc3cccc(c3)C

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InChI

InChI 1.03InChI=1S/C23H25N5O2/c1-4-24-23(30)28-21-13-20(26-17-9-5-7-15(2)11-17)19(14-25-21)22(29)27-18-10-6-8-16(3)12-18/h5-14H,4H2,1-3H3,(H,27,29)(H3,24,25,26,28,30)

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InChIKey

InChI 1.03XQEFOQFUHGWPSD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6f94:
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide

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