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- ChemComp-0UF: 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UF
NameName: 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C26H33N3O6S2 / Number of atoms: 70 / Formula weight: 547.687 / Formal charge: 0
Others

4fjr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0UF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FJR
History
Create componentJun 15, 2012
Initial releaseJul 3, 2013
External linksUniChem / ChemSpider / PubChem / 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=S(=O)(O)CCCN1c3ccccc3O/C1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCCC
CACTVS 3.370CCCCN1C(=O)C(=CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
OpenEye OEToolkits 1.7.6CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC

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SMILES CANONICAL

CACTVS 3.370CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
OpenEye OEToolkits 1.7.6CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC

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InChI

InChI 1.03InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)

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InChIKey

InChI 1.03SKDUSRXOWAXOCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
OpenEye OEToolkits 1.7.63-[2-[4-[1,3-dibutyl-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-4fjr:
Mode of interaction of Merocyanine 540 with HEW Lysozyme

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