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- ChemComp-0YL: (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorob... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YL
NameName: (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid

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Chemical information

Composition
Formula: C25H20BrClNO5P / Number of atoms: 54 / Formula weight: 560.761 / Formal charge: 0
Others

4gql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0YL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GQL
History
Create componentSep 14, 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)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4
CACTVS 3.370OC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CP(=O)(c4ccc(cc4)Br)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](CP(=O)(c4ccc(cc4)Br)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H20BrClNO5P/c26-20-8-10-23(11-9-20)34(31,32)15-19(25(29)30)13-22-14-24(28-33-22)17-6-4-16(5-7-17)18-2-1-3-21(27)12-18/h1-12,14,19H,13,15H2,(H,29,30)(H,31,32)/t19-/m1/s1

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InChIKey

InChI 1.03FPDHTOQZULOEJD-LJQANCHMSA-N

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SYSTEMATIC NAME

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

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