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- ChemComp-EH3: 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfon... -

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Basic information

EntryDatabase: PDB chemical components / ID: EH3
NameName: 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C30H34ClN3O9S / Number of atoms: 78 / Formula weight: 648.124 / Formal charge: 0
Others

6lio

Type: non-polymer / PDB classification: HETAIN / Three letter code: EH3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LIO
History
Create componentDec 20, 2019
Initial releaseSep 30, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[CH]4CC[CH](CC4)C(O)=O)c5cc(Cl)c(O)cc5O
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O)O)c5cc(c(cc5O)O)Cl

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl)c(O)cc5O
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O)O)c5cc(c(cc5O)O)Cl

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InChI

InChI 1.03InChI=1S/C30H34ClN3O9S/c1-44(40,41)34-12-10-21(11-13-34)42-20-8-6-18(7-9-20)26-27(29(37)32-16-17-2-4-19(5-3-17)30(38)39)33-43-28(26)22-14-23(31)25(36)15-24(22)35/h6-9,14-15,17,19,21,35-36H,2-5,10-13,16H2,1H3,(H,32,37)(H,38,39)/t17-,19+

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InChIKey

InChI 1.03AKZGGZLLGOJKMH-IZAXUBKRSA-N

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PDB entries

Showing all 1 items

PDB-6lio:
Crystal structure of human PDK2 complexed with GM67520

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