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- ChemComp-QRD: 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(me... -

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Basic information

EntryDatabase: PDB chemical components / ID: QRD
NameName: 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C19H19ClF3N5O / Number of atoms: 48 / Formula weight: 425.835 / Formal charge: 0
Others

8bio

Type: non-polymer / PDB classification: HETAIN / Three letter code: QRD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BIO
History
Create componentNov 14, 2022
Initial releaseNov 23, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(F)(F)F)CCCCN

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(F)(F)F)CCCCN

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InChI

InChI 1.06InChI=1S/C19H19ClF3N5O/c1-25-18-26-10-11-8-14(13-9-12(19(21,22)23)4-5-15(13)20)17(29)28(16(11)27-18)7-3-2-6-24/h4-5,8-10H,2-3,6-7,24H2,1H3,(H,25,26,27)

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InChIKey

InChI 1.06HWGFCLUXIWWFKE-UHFFFAOYSA-N

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PDB entries

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PDB-8bio:
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5

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