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- ChemComp-BWO: (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWO
NameName: (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

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Chemical information

Composition
Formula: C30H35F6N3O5 / Number of atoms: 79 / Formula weight: 631.606 / Formal charge: 0
Others

6m07

Type: non-polymer / PDB classification: HETAIN / Three letter code: BWO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M07
History
Create componentMar 20, 2019
Initial releaseDec 30, 2020
Modify formulaJan 5, 2021
Modify nameJan 5, 2021
Modify model coordinates codeJan 5, 2021
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

CACTVS 3.385CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)C=C(C3CCCN3C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)\C=C(O)/[C@@H]3CCCN3C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)/C=C(\[C@@H]3CCCN3C(=O)O)/O

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InChI

InChI 1.03InChI=1S/C30H35F6N3O5/c1-3-37(4-2)14-15-38(27(41)17-25(40)24-6-5-13-39(24)28(42)43)18-20-7-9-21(10-8-20)23-12-11-22(30(34,35)36)16-26(23)44-19-29(31,32)33/h7-12,16-17,24,40H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/b25-17+/t24-/m0/s1

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InChIKey

InChI 1.03MYCHXHCCMGJMEM-IOCYEQIYSA-N

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PDB entries

Showing all 1 items

PDB-6m07:
Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor

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