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- ChemComp-07S: 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 07S
NameName: 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone

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Chemical information

Composition
Formula: C23H27N7O2S / Number of atoms: 60 / Formula weight: 465.571 / Formal charge: 0
Others

3tkh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 07S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TKH
History
Create componentOct 3, 2011
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 12.01O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
CACTVS 3.370O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5
OpenEye OEToolkits 1.7.2c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.370O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5
OpenEye OEToolkits 1.7.2c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)

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InChIKey

InChI 1.03QCBHCZCWZWNPGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
OpenEye OEToolkits 1.7.21-morpholin-4-yl-2-[4-[2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyridin-4-yl]piperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-3tkh:
Crystal structure of Chk1 in complex with inhibitor S01

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