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- ChemComp-519: 1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 519
NameName: 1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea

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Chemical information

Composition
Formula: C20H30N6O2 / Number of atoms: 58 / Formula weight: 386.491 / Formal charge: 0
Others

4y5h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 519 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y5H
History
Create componentMar 13, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01CC(C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N3C(C)C
CACTVS 3.385CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2
OpenEye OEToolkits 1.9.2CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)N[C@@H]1CC[C@H](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2
OpenEye OEToolkits 1.9.2CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C

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InChI

InChI 1.03InChI=1S/C20H30N6O2/c1-12(2)22-20(28)24-16-8-6-15(7-9-16)23-19-21-11-14-5-10-17(27)26(13(3)4)18(14)25-19/h5,10-13,15-16H,6-9H2,1-4H3,(H,21,23,25)(H2,22,24,28)/t15-,16-

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InChIKey

InChI 1.03FJVVBMGXZMJPOI-WKILWMFISA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
OpenEye OEToolkits 1.9.21-[4-[(7-oxidanylidene-8-propan-2-yl-pyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-yl-urea

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PDB entries

Showing all 1 items

PDB-4y5h:
Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors

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