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- ChemComp-K4W: 4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K4W
NameName: 4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol

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Chemical information

Composition
Formula: C18H26N6O3 / Number of atoms: 53 / Formula weight: 374.437 / Formal charge: 0
Others

6rij

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RIJ
History
Create componentApr 24, 2019
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O

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InChI

InChI 1.03InChI=1S/C18H26N6O3/c1-4-13(10-25)21-18-22-16(15(24-27)17(23-18)20-11(2)3)19-9-12-5-7-14(26)8-6-12/h5-8,11,13,25-26H,4,9-10H2,1-3H3,(H3,19,20,21,22,23)/t13-/m1/s1

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InChIKey

InChI 1.03JREKZOMBYITGOF-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-6rij:
CDK2/cyclin A2 in complex with open-ring 5-nitrosopyrimidine inhibitor LC436

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