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- ChemComp-65R: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65R
NameName: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide

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Chemical information

Composition
Formula: C24H28N4O2S / Number of atoms: 59 / Formula weight: 436.57 / Formal charge: 0
Others

5hvu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 65R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HVU
History
Create componentJan 29, 2016
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc3nc(cs3)c4ccncc4
CACTVS 3.385O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4

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InChI

InChI 1.03InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)

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InChIKey

InChI 1.03IMDMAPNWXDTADU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
OpenEye OEToolkits 2.0.42-[3-(3-piperidin-4-ylpropoxy)phenyl]-~{N}-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5hvu:
Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor

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