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- ChemComp-CT6: (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: CT6
NameName: (5Z)-5-(3-bromocyclohexa-2,5-dien-1-ylidene)-N-(pyridin-4-ylmethyl)-1,5-dihydropyrazolo[1,5-A]pyrimidin-7-amine

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Chemical information

Composition
Formula: C18H14BrN5 / Number of atoms: 38 / Formula weight: 380.241 / Formal charge: 0
Others

2c68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CT6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2C68
History
Create componentNov 8, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify chargeFeb 18, 2022
External linksUniChem / ChemSpider / DrugBank / 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 10.04Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc3)c4
CACTVS 3.385Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc4

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc4

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InChI

InChI 1.03InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1

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InChIKey

InChI 1.03WSIQKQLAGWVKSL-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.045-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits 3.1.0.05-(3-bromophenyl)-~{N}-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-2c68:
Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor

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