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- ChemComp-AQ6: 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ6
NameName: 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid

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Chemical information

Composition
Formula: C31H32N4O4 / Number of atoms: 71 / Formula weight: 524.61 / Formal charge: 0
Others

6iqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IQN
History
Create componentNov 15, 2018
Initial releaseJan 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 3.385Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O

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InChI

InChI 1.03InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)

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InChIKey

InChI 1.03YLGUWQFLCMWHDK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6iqn:
Crystal structure of TrkA kinase with ligand

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