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- ChemComp-DQP: {5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DQP
NameName: {5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C16H9Br5ClNO4 / Number of atoms: 36 / Formula weight: 714.22 / Formal charge: 0
Others

4xmj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XMJ
History
Create componentJan 15, 2015
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / 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 12.01Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)

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InChIKey

InChI 1.03QYSFXUVFRUYJCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.9.22-[5-chloranyl-2-[[2,3,4,5,6-pentakis(bromanyl)phenyl]methylcarbamoyl]phenoxy]ethanoic acid

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PDB entries

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PDB-5liy:
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK204

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