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- ChemComp-9W1: (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9W1
NameName: (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone

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Chemical information

Composition
Formula: C20H22N6O3 / Number of atoms: 51 / Formula weight: 394.427 / Formal charge: 0
Others

5w49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9W1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W49
History
Create componentJun 15, 2017
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / 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 12.01n1onc(c1C(N2CC(CC2)c3cc(cc(n3)C)Nc4cc(ccc4)OC)=O)N
CACTVS 3.385COc1cccc(Nc2cc(C)nc(c2)[CH]3CCN(C3)C(=O)c4nonc4N)c1
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)C2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(Nc2cc(C)nc(c2)[C@@H]3CCN(C3)C(=O)c4nonc4N)c1
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC

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InChI

InChI 1.03InChI=1S/C20H22N6O3/c1-12-8-15(23-14-4-3-5-16(9-14)28-2)10-17(22-12)13-6-7-26(11-13)20(27)18-19(21)25-29-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H2,21,25)(H,22,23)/t13-/m1/s1

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InChIKey

InChI 1.03BJUGLSYIEXNITK-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone
OpenEye OEToolkits 2.0.6(4-azanyl-1,2,5-oxadiazol-3-yl)-[(3~{R})-3-[4-[(3-methoxyphenyl)amino]-6-methyl-pyridin-2-yl]pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-5w49:
The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor

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