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- ChemComp-748: N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 748
NameName: N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C34H34N8O2 / Number of atoms: 78 / Formula weight: 586.686 / Formal charge: 0
Others

5grn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 748 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GRN
History
Create componentAug 23, 2016
Initial releaseAug 16, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
OpenEye OEToolkits 2.0.5Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5

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SMILES CANONICAL

CACTVS 3.385CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
OpenEye OEToolkits 2.0.5Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5

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InChI

InChI 1.03InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)

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InChIKey

InChI 1.03NWVOHJOHQOHBMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5grn:
Crystal structure of PDGFRA in Complex with WQ-C-159

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