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- ChemComp-8R6: (2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8R6
NameName: (2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid

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Chemical information

Composition
Formula: C22H25N5O9 / Number of atoms: 61 / Formula weight: 503.462 / Formal charge: 0
Others

5y6k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8R6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y6K
History
Create componentAug 30, 2017
Initial releaseJan 24, 2018
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
OpenEye OEToolkits 2.0.6CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(CC(=O)NCCCC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
OpenEye OEToolkits 2.0.6CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C22H25N5O9/c1-12-14-6-5-13(25-26-23)8-17(14)36-22(35)15(12)9-18(28)24-7-3-2-4-16(21(33)34)27(10-19(29)30)11-20(31)32/h5-6,8,16H,2-4,7,9-11H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1

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InChIKey

InChI 1.03PXHFYCYQDOVEPO-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-5y6k:
Human serum trnasferrin bound to a fluorescent probe

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