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- ChemComp-HZK: (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZK
NameName: (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C21H19ClFN3O4 / Number of atoms: 49 / Formula weight: 431.845 / Formal charge: 0
Others

6qed

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QED
History
Create componentJan 8, 2019
Initial releaseMay 1, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385O[C]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
OpenEye OEToolkits 2.0.6c1cc2c(cc1N3CCC(C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2

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SMILES CANONICAL

CACTVS 3.385O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
OpenEye OEToolkits 2.0.6c1cc2c(cc1N3CC[C@@](C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2

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InChI

InChI 1.03InChI=1S/C21H19ClFN3O4/c22-14-7-12(8-15(23)10-14)11-24-19(28)21(30)5-6-26(20(21)29)16-2-3-17-13(9-16)1-4-18(27)25-17/h2-3,7-10,30H,1,4-6,11H2,(H,24,28)(H,25,27)/t21-/m0/s1

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InChIKey

InChI 1.03RMWSKRBLJAUOOY-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-6qed:
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide

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