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- ChemComp-SH7: (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: SH7
NameName: (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

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Chemical information

Composition
Formula: C17H11ClO4 / Number of atoms: 33 / Formula weight: 314.72 / Formal charge: 0
Others

6shh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SH7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SHH
History
Create componentAug 7, 2019
Initial releaseMay 20, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3

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InChIKey

InChI 1.03BZDNWZYKPRTPIF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6shh:
Human kallikrein 7 with aromatic coumarinic ester compound 1 covalently bound to H57

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