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- ChemComp-NU5: 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULF... -

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Basic information

EntryDatabase: PDB chemical components / ID: NU5
NameName: 3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol

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Chemical information

Composition
Formula: C23H32N6O4S / Number of atoms: 66 / Formula weight: 488.603 / Formal charge: 0
Others

2g9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NU5 / Model coordinates PDB-ID: 2G9X
History
Create componentMar 10, 2006
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=S(=O)(c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4)CCNCCCO
CACTVS 3.341OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO

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SMILES CANONICAL

CACTVS 3.341OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO

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InChI

InChI 1.03InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

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InChIKey

InChI 1.03AMFGILNPFBVREA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol
OpenEye OEToolkits 1.5.03-[2-[4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol

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PDB entries

Showing all 1 items

PDB-2g9x:
Structure of Thr 160 phosphorylated CDK2/cyclin A in complex with the inhibitor NU6271

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