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- ChemComp-NRR: 3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: NRR
NameName: 3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C27H29N5O / Number of atoms: 62 / Formula weight: 439.552 / Formal charge: 0
Others

8arj

Type: non-polymer / PDB classification: HETAIN / Three letter code: NRR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ARJ
History
Create componentAug 18, 2022
Modify aromatic flagSep 2, 2022
Initial releaseSep 14, 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

CACTVS 3.385CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 3.1.0.0CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ccc5[nH]c4nc3)C(=O)C=CN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)\C=C/C(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 3.1.0.0CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ccc5[nH]c4nc3)C(=O)C=CN(C)C

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InChI

InChI 1.06InChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10-

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InChIKey

InChI 1.06JFOIWAWELQEHHK-KHPPLWFESA-N

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PDB entries

Showing all 1 items

PDB-8arj:
Anaplastic Lymphoma Kinase with a novel carboline inhibitor

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