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- ChemComp-2K0: [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2K0
NameName: [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone

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Chemical information

Composition
Formula: C23H22ClN5O2 / Number of atoms: 53 / Formula weight: 435.906 / Formal charge: 0
Others

4p90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2K0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P90
History
Create componentApr 7, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 10, 2014
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

ACDLabs 12.01Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
CACTVS 3.385OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 1.9.2c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl

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SMILES CANONICAL

CACTVS 3.385OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 1.9.2c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl

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InChI

InChI 1.03InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)

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InChIKey

InChI 1.03RHZPBNHUNKAZOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
OpenEye OEToolkits 1.9.2[2-chloranyl-5-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-4p90:
Crystal structure of the kinase domain of human PAK1 in complex with compound 15

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