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- ChemComp-IPW: (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: IPW
NameName: (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone

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Chemical information

Composition
Formula: C22H20ClN5O / Number of atoms: 49 / Formula weight: 405.88 / Formal charge: 0
Others

5kbr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IPW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KBR
History
Create componentJun 8, 2016
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl

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InChI

InChI 1.03InChI=1S/C22H20ClN5O/c23-17-3-1-14(2-4-17)21(29)20-12-26-22-19(20)9-15(10-25-22)16-11-27-28(13-16)18-5-7-24-8-6-18/h1-4,9-13,18,24H,5-8H2,(H,25,26)

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InChIKey

InChI 1.03AJHFOGJCDKOZKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-5kbr:
Pak1 in complex with 7-azaindole inhibitor

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