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- ChemComp-BL8: 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: BL8
NameName: 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene- ...Name: 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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Chemical information

Composition
Formula: C33H36N4O6 / Number of atoms: 79 / Formula weight: 584.662 / Formal charge: 0
Others

4xtq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XTQ
History
Create componentMar 16, 2015
Initial releaseDec 9, 2015
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

CACTVS 3.385C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1[C@@H](C=C)/C(NC1=O)=C/C2=NC(=C/c3[nH]c(\C=C\4NC(=O)C(=C\4C)C=C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C\3/C(=C(C(=N3)/C=C\4/[C@@H]([C@H](C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20-/m1/s1

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InChIKey

InChI 1.03WLDQKQLRZDEERT-IFTFHFPBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.23-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4xtq:
Crystal structure of a mutant (C20S) of a near-infrared fluorescent protein BphP1-FP

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