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- ChemComp-IHC: {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: IHC
NameName: {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid

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Chemical information

Composition
Formula: C19H13Cl2N5O3S / Number of atoms: 43 / Formula weight: 462.309 / Formal charge: 0
Others

4e8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IHC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E8Z
History
Create componentMar 26, 2012
Initial releaseDec 21, 2012
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 12.01Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O)O)ccc4s3
CACTVS 3.370OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.370OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26)

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InChIKey

InChI 1.03VNZNZAJGDVEIIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
OpenEye OEToolkits 1.7.62-[[2-[[[5-[2,6-bis(chloranyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4e8z:
Crystal Structure of Burkholderia cenocepacia HldA in Complex with an ATP-competitive Inhibitor

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