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- ChemComp-59T: 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59T
NameName: 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C25H25ClN6O3 / Number of atoms: 60 / Formula weight: 492.957 / Formal charge: 0
Others

5dey

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DEY
History
Create componentAug 27, 2015
Initial releaseJan 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

ACDLabs 12.01n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N
CACTVS 3.385CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5
OpenEye OEToolkits 1.9.2Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5
OpenEye OEToolkits 1.9.2Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC

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InChI

InChI 1.03InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-

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InChIKey

InChI 1.03ZBCMHWUFWQFPLV-VVOJOOEHSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.9.28-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

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PDB entries

Showing all 3 items

PDB-5dey:
Crystal structure of PAK1 in complex with an inhibitor compound G-5555

PDB-7b30:
MST3 in complex with compound G-5555

PDB-7b36:
MST4 in complex with compound G-5555

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