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- ChemComp-PW8: 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PW8
NameName: 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid

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Chemical information

Composition
Formula: C13H11BrN2O3 / Number of atoms: 30 / Formula weight: 323.142 / Formal charge: 0
Others

6yvz

Type: non-polymer / PDB classification: HETAIN / Three letter code: PW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YVZ
History
Create componentApr 29, 2020
Initial releaseDec 30, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
OpenEye OEToolkits 2.0.7c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
OpenEye OEToolkits 2.0.7c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C13H11BrN2O3/c14-10-3-1-2-8-7-15-11(6-9(8)10)16-12(17)4-5-13(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,15,16,17)

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InChIKey

InChI 1.03AJBZFYAXPKNJJI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yvz:
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic JLS-367

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