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- ChemComp-CCX: 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: CCX
NameName: 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide
Synonyms: 3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-indol-3-yl)-butyl]-piperidin-4-yl}-amide

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Chemical information

Composition
Formula: C28H28N6O / Number of atoms: 63 / Formula weight: 464.562 / Formal charge: 0
Others

3lw0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LW0
History
Create componentMar 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5
CACTVS 3.370O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N

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SMILES CANONICAL

CACTVS 3.370O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N

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InChI

InChI 1.03InChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35)

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InChIKey

InChI 1.03GVZDPXYOJHKYRC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide
OpenEye OEToolkits 1.7.03-cyano-N-[1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl]-1H-indole-7-carboxamide

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PDB entries

Showing all 1 items

PDB-3lw0:
IGF-1RK in complex with ligand MSC1609119A-1

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