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- ChemComp-U8L: (1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: U8L
NameName: (1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde

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Chemical information

Composition
Formula: C30H23NO5 / Number of atoms: 59 / Formula weight: 477.507 / Formal charge: 0
Others

8e19

Type: non-polymer / PDB classification: HETAIN / Three letter code: U8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E19
History
Create componentAug 10, 2022
Initial releaseNov 9, 2022
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 12.01Oc1ccc(NC2C#CCCC#CC3C(=CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O
CACTVS 3.385COC1=CC(=C2[CH](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[CH]1[CH]2C=O)C
OpenEye OEToolkits 2.0.7CC1=C2C(C#CCCC#CC(C2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O

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SMILES CANONICAL

CACTVS 3.385COC1=CC(=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[C@H]1[C@@H]2C=O)C
OpenEye OEToolkits 2.0.7CC1=C2[C@H](C#CCCC#C[C@@H]([C@@H]2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O

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InChI

InChI 1.06InChI=1S/C30H23NO5/c1-17-15-25(36-2)18-9-5-3-4-6-12-22(26(17)21(18)16-32)31-23-13-14-24(33)28-27(23)29(34)19-10-7-8-11-20(19)30(28)35/h7-8,10-11,13-16,18,21-22,31,33H,3-4H2,1-2H3/t18-,21-,22-/m0/s1

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InChIKey

InChI 1.06NLNOIBOHBHXKKN-NYVOZVTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
OpenEye OEToolkits 2.0.7(2~{S},9~{R},13~{S})-10-methoxy-12-methyl-2-[[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]bicyclo[7.3.1]trideca-1(12),10-dien-3,7-diyne-13-carbaldehyde

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PDB entries

Showing all 1 items

PDB-8e19:
Crystal structure of TnmK1 complexed with TNM H

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