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- ChemComp-OOU: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: OOU
NameName: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide

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Chemical information

Composition
Formula: C31H38N6O2 / Number of atoms: 77 / Formula weight: 526.672 / Formal charge: 0
Others

5h0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H0G
History
Create componentOct 7, 2016
Initial releaseOct 4, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 3.385CNC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5

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InChI

InChI 1.03InChI=1S/C31H38N6O2/c1-20(2)17-27(31(38)33-3)36-22-11-13-23(14-12-22)37-18-26(28-29(32)34-19-35-30(28)37)21-9-15-25(16-10-21)39-24-7-5-4-6-8-24/h4-10,15-16,18-20,22-23,27,36H,11-14,17H2,1-3H3,(H,33,38)(H2,32,34,35)/t22-,23-,27-/m0/s1

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InChIKey

InChI 1.03QWSTVNCCNITNGB-WCYRKSIYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5h0g:
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide

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