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- ChemComp-ON2: N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: ON2
NameName: N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C16H15Cl2N5O2S / Number of atoms: 41 / Formula weight: 412.294 / Formal charge: 0
Others

6yd9

Type: non-polymer / PDB classification: HETAIN / Three letter code: ON2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YD9
History
Create componentMar 20, 2020
Initial releaseDec 30, 2020
Modify nameJul 7, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(NC(=O)CCN)ccc3n2)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(=O)CCN)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(NC(=O)CCN)ccc3n2)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(=O)CCN)Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H15Cl2N5O2S/c1-7-12(17)13(18)14(20-7)15(25)23-16-22-9-3-2-8(6-10(9)26-16)21-11(24)4-5-19/h2-3,6,20H,4-5,19H2,1H3,(H,21,24)(H,22,23,25)

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InChIKey

InChI 1.03RVKKBUSSKLNKTC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yd9:
Ecoli GyrB24 with inhibitor 16a

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