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- ChemComp-FEI: 2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEI
NameName: 2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxidanylidene-3-(2-sulfoethylamino) ...Name: 2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxidanylidene-3-(2-sulfoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
Synonyms: bilirubin ditaurate

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Chemical information

Composition
Formula: C37H46N6O10S2 / Number of atoms: 101 / Formula weight: 798.925 / Formal charge: 0
Others

8jxq

Type: non-polymer / PDB classification: HETAIN / Three letter code: FEI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JXQ
History
Create componentJul 5, 2023
Initial releaseJan 3, 2024
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

CACTVS 3.385CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)NCC[S](O)(=O)=O)c(CCC(=O)NCC[S](O)(=O)=O)c2C
OpenEye OEToolkits 2.0.7Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)CCC(=O)NCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(C=C)/C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(=O)NCC[S](O)(=O)=O)c(CCC(=O)NCC[S](O)(=O)=O)c2C
OpenEye OEToolkits 2.0.7Cc1c(c([nH]c1/C=C/2\C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)CCC(=O)NCCS(=O)(=O)O

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InChI

InChI 1.06InChI=1S/C37H46N6O10S2/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53)/b30-17+,31-18-

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InChIKey

InChI 1.06IVYBPZIDQLNIHQ-NAJGKWLASA-N

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PDB entries

Showing all 1 items

PDB-8jxq:
Cryo-EM structure of bilirubin ditaurate (BDT) bound human ABC transporter ABCC2

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