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- ChemComp-BQN: 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: BQN
NameName: 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine

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Chemical information

Composition
Formula: C27H22F6N2O3S / Number of atoms: 61 / Formula weight: 568.531 / Formal charge: 0
Others

3bqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BQN
History
Create componentJan 3, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C(\C=C\c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
CACTVS 3.341FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC(=O)N4CCOCC4)c1C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+

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InChIKey

InChI 1.03ZRIKDHLPCRURPX-CSKARUKUSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
OpenEye OEToolkits 1.5.0(E)-1-morpholin-4-yl-3-[4-[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-3bqn:
LFA-1 I domain bound to inhibitors

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