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- ChemComp-R0N: Roniciclib -

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Basic information

EntryDatabase: PDB chemical components / ID: R0N
NameName: Roniciclib / Synonyms: BAY 1000394

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Chemical information

Composition
Formula: C18H21F3N4O3S / Number of atoms: 50 / Formula weight: 430.445 / Formal charge: 0
Others

5iev

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IEV
History
Create componentFeb 25, 2016
Initial releaseApr 27, 2016
Modify synonymsJun 5, 2020
Other modificationOct 18, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 12.01c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F
CACTVS 3.385C[CH](O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3CC3)ncc1C(F)(F)F
OpenEye OEToolkits 3.1.0.0CC(C(C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1C(F)(F)F
OpenEye OEToolkits 3.1.0.0C[C@H]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O

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InChI

InChI 1.06InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1

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InChIKey

InChI 1.06UELYDGOOJPRWGF-SRQXXRKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-3-{[2-({4-[(R)-amino(cyclopropyl)hydroxy-lambda~4~-sulfanyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy}butan-2-ol
OpenEye OEToolkits 3.1.0.0(2~{R},3~{R})-3-[2-[[4-(cyclopropylsulfonimidoyl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

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PDB entries

Showing all 1 items

PDB-5iev:
Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2

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