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- ChemComp-4R5: 1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: 4R5
NameName: 1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea

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Chemical information

Composition
Formula: C17H13F2N3O2S / Number of atoms: 38 / Formula weight: 361.366 / Formal charge: 0
Others

4zmg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4R5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZMG
History
Create componentMay 14, 2015
Initial releaseMay 4, 2016
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 12.01c1(cncs1)NC(=O)Nc2c(cc(cc2F)c3cccc(c3)OC)F
CACTVS 3.385COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2
OpenEye OEToolkits 1.9.2COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2
OpenEye OEToolkits 1.9.2COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F

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InChI

InChI 1.03InChI=1S/C17H13F2N3O2S/c1-24-12-4-2-3-10(5-12)11-6-13(18)16(14(19)7-11)22-17(23)21-15-8-20-9-25-15/h2-9H,1H3,(H2,21,22,23)

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InChIKey

InChI 1.03FLPJNPHNEKGCBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
OpenEye OEToolkits 1.9.21-[2,6-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]-3-(1,3-thiazol-5-yl)urea

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PDB entries

Showing all 1 items

PDB-4zmg:
Crystal structure of Human Dihydroorotate Dehydrogenase (DHODH) with DH03A338

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