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- ChemComp-388: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACET... -

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Basic information

EntryDatabase: PDB chemical components / ID: 388
NameName: (2-{[(4-bromo-2-fluorobenzyl)amino]carbonyl}-5-chlorophenoxy)acetic acid
Synonyms: IDD388

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Chemical information

Composition
Formula: C16H12BrClFNO4 / Number of atoms: 36 / Formula weight: 416.626 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 388
History
Create componentOct 5, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
CACTVS 3.341OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br

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SMILES CANONICAL

CACTVS 3.341OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br

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InChI

InChI 1.03InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)

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InChIKey

InChI 1.03ZLIGBZRXAQNUFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{2-[(4-bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
OpenEye OEToolkits 1.5.02-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamoyl]-5-chloro-phenoxy]ethanoic acid

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PDB entries

Showing all 6 items

PDB-2iki:
Human aldose reductase complexed with halogenated IDD-type inhibitor

PDB-3lep:
Human Aldose Reductase mutant T113C in complex with IDD388

PDB-3lqg:
Human aldose reductase mutant T113A complexed with IDD388

PDB-3lz3:
Human aldose reductase mutant T113S complexed with IDD388

PDB-3m4h:
Human Aldose Reductase mutant T113V complexed with IDD388

PDB-5liu:
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor IDD388

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