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- ChemComp-PWV: 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PWV
NameName: 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
Commentphospholipid*YM

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Chemical information

Composition
Formula: C18H15ClN4O2 / Number of atoms: 40 / Formula weight: 354.79 / Formal charge: 0
Others

6u4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U4J
History
Create componentAug 27, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / SureChEMBL / 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=C1C(=Cc2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C)=O)C
CACTVS 3.385C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O
OpenEye OEToolkits 2.0.7CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O
OpenEye OEToolkits 2.0.7C[C@@H](C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N

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InChI

InChI 1.03InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1

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InChIKey

InChI 1.03NEQYWYXGTJDAKR-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
OpenEye OEToolkits 2.0.75-[[(1~{S})-1-(6-chloranyl-2-oxidanylidene-1~{H}-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxidanylidene-pyridine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-6u4j:
Crystal structure of IDH1 R132H mutant in complex with FT-2102

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