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- ChemComp-4Z5: 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Z5
NameName: 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea
Synonyms: LY3009120

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Chemical information

Composition
Formula: C23H29FN6O / Number of atoms: 60 / Formula weight: 424.514 / Formal charge: 0
Others

5c9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4Z5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C9C
History
Create componentJun 29, 2015
Initial releaseJul 15, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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 12.01O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC)C)NCCC(C)(C)C
CACTVS 3.385CNc1ncc2cc(c(C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1c2cc3cnc(nc3nc2C)NC)NC(=O)NCCC(C)(C)C)F

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2cc(c(C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1c2cc3cnc(nc3nc2C)NC)NC(=O)NCCC(C)(C)C)F

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InChI

InChI 1.03InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)

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InChIKey

InChI 1.03HHCBMISMPSAZBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea
OpenEye OEToolkits 1.9.21-(3,3-dimethylbutyl)-3-[2-fluoranyl-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

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PDB entries

Showing all 2 items

PDB-5c9c:
CRYSTAL STRUCTURE OF BRAF(V600E) IN COMPLEX WITH LY3009120 COMPND

PDB-8xpv:
The Crystal Structure of EphA2 from Biortus.

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