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- ChemComp-CI3: (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: CI3
NameName: (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

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Chemical information

Composition
Formula: C23H24ClNO4 / Number of atoms: 53 / Formula weight: 413.894 / Formal charge: 0
Others

4awg

Type: non-polymer / PDB classification: HETAIN / Three letter code: CI3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AWG
History
Create componentJun 3, 2012
Modify descriptorSep 5, 2014
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 12.01O=C(O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
CACTVS 3.385OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O

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InChI

InChI 1.03InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1

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InChIKey

InChI 1.03KBXVCUKTDOSDRY-BXDIUNCMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
OpenEye OEToolkits 1.9.2(Z)-4-[(3S)-3-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-3-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4awg:
Influenza strain pH1N1 2009 polymerase subunit PA endonuclease in complex with diketo compound 3

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