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- ChemComp-QRR: 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QRR
NameName: 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C18H20ClN5O / Number of atoms: 45 / Formula weight: 357.837 / Formal charge: 0
Others

8bin

Type: non-polymer / PDB classification: HETAIN / Three letter code: QRR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BIN
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)c3ccccc3Cl
OpenEye OEToolkits 3.1.0.0CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCCCN

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl
OpenEye OEToolkits 3.1.0.0CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCCCN

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InChI

InChI 1.06InChI=1S/C18H20ClN5O/c1-21-18-22-11-12-10-14(13-6-2-3-7-15(13)19)17(25)24(16(12)23-18)9-5-4-8-20/h2-3,6-7,10-11H,4-5,8-9,20H2,1H3,(H,21,22,23)

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InChIKey

InChI 1.06DVQJNPZTPKFTFL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bin:
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21

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