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- ChemComp-18P: N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18P
NameName: N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H18ClN5O2 / Number of atoms: 44 / Formula weight: 371.821 / Formal charge: 0
Others

3u6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U6A
History
Create componentOct 13, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc1ccc(nc1)C(=O)Nc2cccc(c2)C3(N=C(N)CN(C3=O)C)C
CACTVS 3.370CN1CC(=N[C](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
OpenEye OEToolkits 1.7.2CC1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl

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SMILES CANONICAL

CACTVS 3.370CN1CC(=N[C@@](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
OpenEye OEToolkits 1.7.2C[C@]1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl

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InChI

InChI 1.03InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1

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InChIKey

InChI 1.03MRYFMHAPTQCQLE-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
OpenEye OEToolkits 1.7.2N-[3-[(5R)-3-azanyl-1,5-dimethyl-6-oxidanylidene-2H-pyrazin-5-yl]phenyl]-5-chloranyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3u6a:
Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors

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