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- ChemComp-ZPC: (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPC
NameName: (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
Synonyms: R-ZOPICLONE

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Chemical information

Composition
Formula: C17H17ClN6O3 / Number of atoms: 44 / Formula weight: 388.808 / Formal charge: 0
Others

4a97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZPC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A97
History
Create componentNov 25, 2011
Initial releaseOct 12, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / Nikkaji / 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 12.01O=C(OC3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4
CACTVS 3.370CN1CCN(CC1)C(=O)O[CH]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)O[C@@H]2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl

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InChI

InChI 1.03InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1

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InChIKey

InChI 1.03GBBSUAFBMRNDJC-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
OpenEye OEToolkits 1.7.6[(7R)-6-(5-chloranylpyridin-2-yl)-5-oxidanylidene-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-4a97:
X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with zopiclone

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