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- ChemComp-464: 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 464
NameName: 3-[5-({5-[(aminocarbonyl)amino]-2-oxo-2H-indol-3-yl}methyl)-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide

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Chemical information

Composition
Formula: C28H30N6O3 / Number of atoms: 67 / Formula weight: 498.576 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 464 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 4, 2007
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=C(N)NC=1C=CC2=NC(=O)C(=C2C=1)Cc3cc(cn3)c4cccc(c4)C(=O)NCCN5CCCCC5
CACTVS 3.341NC(=O)NC1=CC2=C(Cc3[nH]cc(c3)c4cccc(c4)C(=O)NCCN5CCCCC5)C(=O)N=C2C=C1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)NCCN2CCCCC2)c3cc([nH]c3)CC4=C5C=C(C=CC5=NC4=O)NC(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)NC1=CC2=C(Cc3[nH]cc(c3)c4cccc(c4)C(=O)NCCN5CCCCC5)C(=O)N=C2C=C1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)NCCN2CCCCC2)c3cc([nH]c3)CC4=C5C=C(C=CC5=NC4=O)NC(=O)N

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InChI

InChI 1.03InChI=1S/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-15,17,31H,1-3,9-12,16H2,(H,30,35)(H3,29,32,37)

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InChIKey

InChI 1.03PWZOBKJHPWISGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(5-{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide
OpenEye OEToolkits 1.5.03-[5-[[5-(aminocarbonylamino)-2-oxo-indol-3-yl]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide

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PDB entries

Showing all 1 items

PDB-2pe2:
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 3-{5-[2-Oxo-5-ureido-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrol-3-yl}-N-(2-piperidin-1-yl-ethyl)-benzamide COMPLEX

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