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- ChemComp-IDB: 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: IDB
NameName: 3-[5-[(3-carboxy-2,4,6-triiodo-phenyl)carbamoyl]pentanoylamino]-2,4,6-triiodo-benzoic acid
Synonyms: 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)

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Chemical information

Composition
Formula: C20H14I6N2O6 / Number of atoms: 48 / Formula weight: 1139.762 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IDB
History
Create componentJul 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(Nc1c(I)c(c(I)cc1I)C(=O)O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)cc2I
CACTVS 3.341OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
OpenEye OEToolkits 1.5.0c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
OpenEye OEToolkits 1.5.0c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

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InChIKey

InChI 1.03FFINMCNLQNTKLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)
OpenEye OEToolkits 1.5.03-[[6-[(3-carboxy-2,4,6-triiodo-phenyl)amino]-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid

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PDB entries

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PDB-2bxn:
Human serum albumin complexed with myristate and iodipamide

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