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- ChemComp-56G: N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 56G
NameName: N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C22H26N8O2 / Number of atoms: 58 / Formula weight: 434.494 / Formal charge: 0
Others

5d11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 56G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D11
History
Create componentAug 4, 2015
Initial releaseSep 9, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2
OpenEye OEToolkits 1.9.2Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2
OpenEye OEToolkits 1.9.2Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)

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InChIKey

InChI 1.03PSWJMRDJPWAQDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
OpenEye OEToolkits 1.9.2N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-5d11:
Kinase domain of cSrc in complex with RL235

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