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- ChemComp-S17: methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate -

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Basic information

EntryDatabase: PDB chemical components / ID: S17
NameName: methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate

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Chemical information

Composition
Formula: C18H25BrN2O5 / Number of atoms: 51 / Formula weight: 429.306 / Formal charge: 0
Others

2vcg

Type: non-polymer / PDB classification: HETAIN / Three letter code: S17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VCG
History
Create componentSep 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04Brc1ccc(cc1)CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO
CACTVS 3.341COC(=O)[CH](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
OpenEye OEToolkits 1.5.0COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO

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InChI

InChI 1.03InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

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InChIKey

InChI 1.03UPYGSQPRAHMDPD-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
OpenEye OEToolkits 1.5.0methyl (2S)-3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]propanoate

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PDB entries

Showing all 1 items

PDB-2vcg:
Crystal structure of a HDAC-like protein HDAH from Bordetella sp. with the bound inhibitor ST-17

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