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- ChemComp-1WQ: (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WQ
NameName: (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one

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Chemical information

Composition
Formula: C21H21ClN2O2 / Number of atoms: 47 / Formula weight: 368.857 / Formal charge: 0
Others

4l6s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L6S
History
Create componentJul 12, 2013
Initial releaseAug 7, 2013
External linksUniChem / ChemSpider / 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 12.01Clc1ccc(cc1)C2=CCN(CC2)Cc4ccc3OC(C(=O)Nc3c4)C
CACTVS 3.385C[CH]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
OpenEye OEToolkits 1.7.6C[C@H]1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C21H21ClN2O2/c1-14-21(25)23-19-12-15(2-7-20(19)26-14)13-24-10-8-17(9-11-24)16-3-5-18(22)6-4-16/h2-8,12,14H,9-11,13H2,1H3,(H,23,25)/t14-/m0/s1

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InChIKey

InChI 1.03UXKGKMDPTXLNNA-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.7.6(2S)-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

PDB-4l6s:
PARP complexed with benzo[1,4]oxazin-3-one inhibitor

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