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- ChemComp-1RJ: 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazolin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RJ
NameName: 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide

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Chemical information

Composition
Formula: C18H18FN5O / Number of atoms: 43 / Formula weight: 339.367 / Formal charge: 0
Others

7n91

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1RJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N91
History
Create componentJun 24, 2021
Initial releaseJul 6, 2022
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 12.01Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O
CACTVS 3.385CNC[CH](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CNCC(c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CNC[C@@H](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CNC[C@H](c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1

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InChIKey

InChI 1.03RBMOLIOJAWRTIV-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
OpenEye OEToolkits 2.0.74-[[(1~{S})-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

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PDB entries

Showing all 1 items

PDB-7n91:
P70 S6K1 IN COMPLEX WITH MSC2317067A-1

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