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- ChemComp-SPB: 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: SPB
NameName: 4-(4-styryl-phenylcarbamoyl)-butyric acid
Synonyms: 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID

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Chemical information

Composition
Formula: C19H19NO3 / Number of atoms: 42 / Formula weight: 309.359 / Formal charge: 0
Others

1fl3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SPB / Model coordinates PDB-ID: 1FL3
History
Create componentSep 20, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(Nc1ccc(cc1)\C=C\c2ccccc2)CCCC(=O)O
CACTVS 3.341OC(=O)CCCC(=O)Nc1ccc(cc1)C=Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2ccc(cc2)NC(=O)CCCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+

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InChIKey

InChI 1.03FTXJWRRYLLRFMG-MDZDMXLPSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid
OpenEye OEToolkits 1.5.05-oxo-5-[[4-[(E)-2-phenylethenyl]phenyl]amino]pentanoic acid

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PDB entries

Showing all 4 items

PDB-1fl3:
CRYSTAL STRUCTURE OF THE BLUE FLUORESCENT ANTIBODY (19G2) IN COMPLEX WITH STILBENE HAPTEN AT 277K

PDB-1ub5:
Crystal structure of Antibody 19G2 with hapten at 100K

PDB-3cfb:
High-resolution structure of blue fluorescent antibody EP2-19G2 in complex with stilbene hapten at 100K

PDB-3cfd:
Purple-fluorescent antibody EP2-25C10 in complex with its stilbene hapten

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