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- ChemComp-BFF: 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)c... -

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Basic information

EntryDatabase: PDB chemical components / ID: BFF
NameName: 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide
Synonyms: 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide

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Chemical information

Composition
Formula: C20H24BrF2N5O3S / Number of atoms: 56 / Formula weight: 532.402 / Formal charge: 0
Others

3l8s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L8S
History
Create componentJan 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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

CACTVS 3.352NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
OpenEye OEToolkits 1.7.0c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br

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SMILES CANONICAL

CACTVS 3.352NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
OpenEye OEToolkits 1.7.0c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br

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InChI

InChI 1.03InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)

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InChIKey

InChI 1.03HXHAJRMTJXHJJZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3l8s:
Human p38 MAP Kinase in Complex with CP-547632

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