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- ChemComp-ZYM: 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYM
NameName: 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid

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Chemical information

Composition
Formula: C19H19NO5 / Number of atoms: 44 / Formula weight: 341.358 / Formal charge: 0
Others

3p00
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZYM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P00
History
Create componentOct 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(O)C(=O)CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
CACTVS 3.370OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CC(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)

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InChIKey

InChI 1.03SJGQLSMZNBWNEL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
OpenEye OEToolkits 1.7.02,4-dioxo-4-[3-(3-phenoxyphenyl)propylamino]butanoic acid

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PDB entries

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PDB-4f6v:
Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1034, mg2+ and fmp.

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