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- ChemComp-B6C: 2-{[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino}-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6C
NameName: 2-{[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino}-N-hydroxybenzamide

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Chemical information

Composition
Formula: C18H16Cl2N4O2 / Number of atoms: 42 / Formula weight: 391.251 / Formal charge: 0
Others

6j1d
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B6C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J1D
History
Create componentJan 17, 2019
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / ChemicalBook / 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

ACDLabs 12.01c1(c(c(Cl)cc(c1)c2c(C)nnc2C)Nc3ccccc3C(NO)=O)Cl
CACTVS 3.385Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccccc3C(=O)NO)c(Cl)c2
OpenEye OEToolkits 2.0.6Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)NO)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccccc3C(=O)NO)c(Cl)c2
OpenEye OEToolkits 2.0.6Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)NO)Cl

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InChI

InChI 1.03InChI=1S/C18H16Cl2N4O2/c1-9-16(10(2)23-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(25)24-26/h3-8,21,26H,1-2H3,(H,22,23)(H,24,25)

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InChIKey

InChI 1.03UMQKDDMRCQAIGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino}-N-hydroxybenzamide
OpenEye OEToolkits 2.0.62-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-~{N}-oxidanyl-benzamide

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PDB-7ckk:
Structural complex of FTO bound with Dac51

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