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- ChemComp-8L1: N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8L1
NameName: N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea

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Chemical information

Composition
Formula: C22H20ClF3N4O2S / Number of atoms: 53 / Formula weight: 496.933 / Formal charge: 0
Others

5uqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8L1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UQH
History
Create componentFeb 13, 2017
Initial releaseMar 1, 2017
External linksUniChem / ChemSpider / Brenda / PubChem / SureChEMBL / 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 12.01c1(cccc(C(\C)=N\O)c1)C(C)(C)NC(=O)Nc2cc(c(cc2)Cl)c3nc(cs3)C(F)(F)F
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
OpenEye OEToolkits 2.0.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C22H20ClF3N4O2S/c1-12(30-32)13-5-4-6-14(9-13)21(2,3)29-20(31)27-15-7-8-17(23)16(10-15)19-28-18(11-33-19)22(24,25)26/h4-11,32H,1-3H3,(H2,27,29,31)/b30-12+

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InChIKey

InChI 1.03RTMPYAODZXTXJR-PNQUVVCRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
OpenEye OEToolkits 2.0.61-[4-chloranyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]-3-[2-[3-[(~{E})-~{C}-methyl-~{N}-oxidanyl-carbonimidoyl]phenyl]propan-2-yl]urea

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PDB entries

Showing all 3 items

PDB-5uqh:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p182

PDB-5uuv:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with a product IMP and the inhibitor P182

PDB-5uze:
Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P182

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