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- ChemComp-2F0: 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2F0
NameName: 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide
Synonyms: P32

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Chemical information

Composition
Formula: C19H21ClN4O3 / Number of atoms: 48 / Formula weight: 388.848 / Formal charge: 0
Others

4myx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2F0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MYX
History
Create componentOct 3, 2013
Other modificationJul 13, 2014
Initial releaseJul 23, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01O=C(c1cc(ccc1Cl)NC(=O)NC(c2cccc(\C(=N\O)C)c2)(C)C)N
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
OpenEye OEToolkits 1.7.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
OpenEye OEToolkits 1.7.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+

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InChIKey

InChI 1.03NRJRCKIOCQMNMC-BHGWPJFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide
OpenEye OEToolkits 1.7.62-chloranyl-5-[2-[3-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide

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PDB entries

Showing all 1 items

PDB-4myx:
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ame complexed with P32

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