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- ChemComp-422: 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-IN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 422
NameName: 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile

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Chemical information

Composition
Formula: C23H24N6 / Number of atoms: 53 / Formula weight: 384.477 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 422
History
Create componentAug 7, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04N#Cc1cc2c(cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN
CACTVS 3.341NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N

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SMILES CANONICAL

CACTVS 3.341NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N

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InChI

InChI 1.03InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)

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InChIKey

InChI 1.03WBKUBPBCFYCSRT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
OpenEye OEToolkits 1.5.03-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile

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PDB entries

Showing all 1 items

PDB-2hxl:
crystal structure of Chek1 in complex with inhibitor 1

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