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- ChemComp-9WH: 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WH
NameName: 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

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Chemical information

Composition
Formula: C17H16ClFN8S / Number of atoms: 44 / Formula weight: 418.879 / Formal charge: 0
Others

5oit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9WH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OIT
History
Create componentJul 19, 2017
Initial releaseFeb 14, 2018
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

CACTVS 3.385Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N

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InChI

InChI 1.03InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)

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InChIKey

InChI 1.03ZALOIVVPVGDBJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-5oit:
InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine

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