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- ChemComp-94X: (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 94X
NameName: (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid

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Chemical information

Composition
Formula: C12H13BrO3 / Number of atoms: 29 / Formula weight: 285.134 / Formal charge: 0
Others

5yz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YZ7
History
Create componentDec 21, 2017
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
CACTVS 3.385CC(=C[CH](O)Cc1ccc(Br)cc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=C/[C@@H](O)Cc1ccc(Br)cc1)/C(O)=O
OpenEye OEToolkits 2.0.6C/C(=C/[C@H](Cc1ccc(cc1)Br)O)/C(=O)O

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InChI

InChI 1.03InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1

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InChIKey

InChI 1.03WYKBUUJDEZVTMI-BPOWMSRESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
OpenEye OEToolkits 2.0.6(~{Z},4~{S})-5-(4-bromophenyl)-2-methyl-4-oxidanyl-pent-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5yz7:
Crystal structure of OsD14 in complex with D-ring-opened 7'-carba-4BD

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