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- ChemComp-SL6: (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: SL6
NameName: (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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Chemical information

Composition
Formula: C23H30ClNO4 / Number of atoms: 59 / Formula weight: 419.942 / Formal charge: 0
Others

4avg

Type: non-polymer / PDB classification: HETAIN / Three letter code: SL6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AVG
History
Create componentJun 6, 2012
Create componentJun 11, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChEMBL / 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(O)C(\O)=C\C(=O)C2(CCN(CC1CCCCC1)CC2)Cc3ccc(Cl)cc3
CACTVS 3.385OC(=O)C(O)=CC(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)C=C(C(=O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)\O)Cl

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InChI

InChI 1.03InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-

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InChIKey

InChI 1.03XWMHHMXKNMXGDP-ZHZULCJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-4-[4-(4-chlorobenzyl)-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
OpenEye OEToolkits 1.9.2(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4avg:
Influenza strain pH1N1 2009 polymerase subunit PA endonuclease in complex with diketo compound 2

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