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- ChemComp-B9P: 1-biotinylpyrene -

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Basic information

EntryDatabase: PDB chemical components / ID: B9P
NameName: 1-biotinylpyrene

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Chemical information

Composition
Formula: C26H24N2O2S / Number of atoms: 55 / Formula weight: 428.546 / Formal charge: 0
Others

5iru

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IRU
History
Create componentMar 15, 2016
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
CACTVS 3.385O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[CH]2N1
OpenEye OEToolkits 2.0.4c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385O=C1N[C@H]2CS[C@@H](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1
OpenEye OEToolkits 2.0.4c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

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InChI

InChI 1.03InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1

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InChIKey

InChI 1.03AKVNOAJJWXUFFK-XTJBDQBJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
OpenEye OEToolkits 2.0.4(3~{a}~{S},4~{S},6~{a}~{R})-4-(5-oxidanylidene-5-pyren-1-yl-pentyl)-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one

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PDB entries

Showing all 1 items

PDB-5iru:
Crystal structure of avidin in complex with 1-biotinylpyrene

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