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- ChemComp-14E: (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 14E
NameName: (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid

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Chemical information

Composition
Formula: C19H17BrNO5P / Number of atoms: 44 / Formula weight: 450.22 / Formal charge: 0
Others

4gr3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 14E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GR3
History
Create componentOct 4, 2012
Initial releaseFeb 1, 2013
External linksUniChem / ChemSpider / 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 12.01Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc3onc(c2ccccc2)c3
CACTVS 3.370OC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)Br)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3ccc(cc3)Br)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H17BrNO5P/c20-15-6-8-17(9-7-15)27(24,25)12-14(19(22)23)10-16-11-18(21-26-16)13-4-2-1-3-5-13/h1-9,11,14H,10,12H2,(H,22,23)(H,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03YMPWYPMPNHEEBQ-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[(4-bromophenyl)-oxidanyl-phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

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