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- ChemComp-X55: (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolid... -

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Basic information

EntryDatabase: PDB chemical components / ID: X55
NameName: (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one

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Chemical information

Composition
Formula: C17H16BrNO3S / Number of atoms: 39 / Formula weight: 394.283 / Formal charge: 0
Others

3jtk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JTK
History
Create componentSep 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 11.02O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br
CACTVS 3.352COc1cc([CH]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
OpenEye OEToolkits 1.7.0COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.352COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
OpenEye OEToolkits 1.7.0COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C17H16BrNO3S/c1-22-15-7-12(13(18)8-14(15)20)17-19(16(21)10-23-17)9-11-5-3-2-4-6-11/h2-8,17,20H,9-10H2,1H3/t17-/m1/s1

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InChIKey

InChI 1.03IHRIZEYEEMHXFS-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.6.1(2R)-2-(2-bromo-4-hydroxy-5-methoxy-phenyl)-3-(phenylmethyl)-1,3-thiazolidin-4-one

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PDB entries

Showing all 1 items

PDB-3jtk:
Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90055

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