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- ChemComp-VMY: (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: VMY
NameName: (1S)-1-(5-{[1-(2,6-difluorobenzyl)-1H-pyrazol-3-yl]amino}-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol

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Chemical information

Composition
Formula: C18H16F2N6OS2 / Number of atoms: 45 / Formula weight: 434.486 / Formal charge: 0
Others

4bqp

Type: non-polymer / PDB classification: HETAIN / Three letter code: VMY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BQP
History
Create componentMay 31, 2013
Initial releaseDec 11, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / 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 12.01Fc1cccc(F)c1Cn4nc(Nc2nnc(s2)C(O)(c3nc(cs3)C)C)cc4
CACTVS 3.385Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2
OpenEye OEToolkits 1.9.2Cc1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1csc(n1)[C@](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2
OpenEye OEToolkits 1.9.2Cc1csc(n1)[C@@](C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O

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InChI

InChI 1.03InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1

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InChIKey

InChI 1.03UXRSVTXAGGLLHU-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-(5-{[1-(2,6-difluorobenzyl)-1H-pyrazol-3-yl]amino}-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol
OpenEye OEToolkits 1.9.2(1S)-1-[5-[[1-[[2,6-bis(fluoranyl)phenyl]methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

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PDB entries

Showing all 1 items

PDB-4bqp:
Mtb InhA complex with Methyl-thiazole compound 7

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