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- ChemComp-OOS: (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: OOS
NameName: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide

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Chemical information

Composition
Formula: C30H36N6O2 / Number of atoms: 74 / Formula weight: 512.646 / Formal charge: 0
Others

5h0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OOS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H0E
History
Create componentOct 19, 2016
Initial releaseOct 4, 2017
External linksUniChem / ChemSpider / 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(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)N)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21-,22-,26-/m0/s1

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InChIKey

InChI 1.03HHDXSZQPSZPOBP-MCEYFSPLSA-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]-4-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5h0e:
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)-4-methylpentanamide

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