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- ChemComp-24E: 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 24E
NameName: 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one

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Chemical information

Composition
Formula: C22H15NO3S / Number of atoms: 42 / Formula weight: 373.424 / Formal charge: 0
Others

4md6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MD6
History
Create componentAug 27, 2013
Initial releaseJul 8, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5
CACTVS 3.385Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)c3c(c([nH]c3c4cccs4)Cc5ccc(cc5)O)O2

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)c3c(c([nH]c3c4cccs4)Cc5ccc(cc5)O)O2

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InChI

InChI 1.03InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2

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InChIKey

InChI 1.03GPIHPADNHDARBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
OpenEye OEToolkits 1.7.63-[(4-hydroxyphenyl)methyl]-1-thiophen-2-yl-2H-chromeno[2,3-c]pyrrol-9-one

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PDB entries

Showing all 1 items

PDB-4md6:
Crystal structure of PDE5 in complex with inhibitor 5R

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