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- ChemComp-XSE: (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: XSE
NameName: (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone

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Chemical information

Composition
Formula: C21H18FN7OS / Number of atoms: 49 / Formula weight: 435.477 / Formal charge: 0
Others

8hlt

Type: non-polymer / PDB classification: HETAIN / Three letter code: XSE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HLT
History
Create componentDec 6, 2022
Initial releaseDec 13, 2023
External linksUniChem / ChemSpider / 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(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
CACTVS 3.385Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2

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SMILES CANONICAL

CACTVS 3.385Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2

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InChI

InChI 1.06InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)

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InChIKey

InChI 1.06FXOGSEZDYASZGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
OpenEye OEToolkits 2.0.7[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-piperazin-1-yl-methanone

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PDB entries

Showing all 1 items

PDB-8hlt:
The co-crystal structure of DYRK2 with YK-2-99B

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