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- ChemComp-087: 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 087
NameName: 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide

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Chemical information

Composition
Formula: C17H18Cl3N5O2 / Number of atoms: 45 / Formula weight: 430.716 / Formal charge: 0
Others

3u2d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U2D
History
Create componentOct 12, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C
CACTVS 3.370Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl
OpenEye OEToolkits 1.7.2Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl
OpenEye OEToolkits 1.7.2Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)

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InChIKey

InChI 1.03DDZQOAWVENUEIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
OpenEye OEToolkits 1.7.22-[4-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]piperidin-1-yl]-6-chloranyl-pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3u2k:
S. aureus GyrB ATPase domain in complex with a small molecule inhibitor

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