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- ChemComp-LI8: N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PHENYL}AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: LI8
NameName: N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylmalonamide

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Chemical information

Composition
Formula: C23H31BrN8O3 / Number of atoms: 66 / Formula weight: 547.448 / Formal charge: 0
Others

1z5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LI8 / Model coordinates PDB-ID: 1Z5M
History
Create componentMar 21, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / 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 10.04O=C(Nc2cccc(Nc1nc(NCCCNC(=O)C(C(=O)N)(C)C)c(Br)cn1)c2)N3CCCC3
CACTVS 3.341CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
OpenEye OEToolkits 1.5.0CC(C)(C(=O)N)C(=O)NCCCNc1c(cnc(n1)Nc2cccc(c2)NC(=O)N3CCCC3)Br

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SMILES CANONICAL

CACTVS 3.341CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
OpenEye OEToolkits 1.5.0CC(C)(C(=O)N)C(=O)NCCCNc1c(cnc(n1)Nc2cccc(c2)NC(=O)N3CCCC3)Br

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InChI

InChI 1.03InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)

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InChIKey

InChI 1.03ZNSULAZTNWFKEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylpropanediamide
OpenEye OEToolkits 1.5.0N'-[3-[[5-bromo-2-[[3-(pyrrolidin-1-ylcarbonylamino)phenyl]amino]pyrimidin-4-yl]amino]propyl]-2,2-dimethyl-propanediamide

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PDB entries

Showing all 1 items

PDB-1z5m:
Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4-pyrimidinyl]amino]propyl]-2,2-dimethylpropanediamide Complexed with Human PDK1

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