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- ChemComp-W77: 2,4-dichloro-N-(pyridin-3-yl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: W77
NameName: 2,4-dichloro-N-(pyridin-3-yl)benzamide

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Chemical information

Composition
Formula: C12H8Cl2N2O / Number of atoms: 25 / Formula weight: 267.111 / Formal charge: 0
Others

5fz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W77 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5fz1
History
Create componentApr 26, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / 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 12.01c2cc(NC(=O)c1ccc(Cl)cc1Cl)cnc2
CACTVS 3.385Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2
OpenEye OEToolkits 1.7.6c1cc(cnc1)NC(=O)c2ccc(cc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2
OpenEye OEToolkits 1.7.6c1cc(cnc1)NC(=O)c2ccc(cc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C12H8Cl2N2O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)

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InChIKey

InChI 1.03RQQYPUUCNNBJEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dichloro-N-(pyridin-3-yl)benzamide
OpenEye OEToolkits 1.7.62,4-bis(chloranyl)-N-pyridin-3-yl-benzamide

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PDB entries

Showing all 3 items

PDB-5fz1:
Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 2,4-dichloro-N-pyridin-3-ylbenzamide (E48115b) (ligand modelled based on PANDDA event map)

PDB-5pwc:
PanDDA analysis group deposition -- Crystal Structure of SP100 in complex with E48115b

PDB-5raj:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with BD009815a

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