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- ChemComp-BWL: (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWL
NameName: (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

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Chemical information

Composition
Formula: C28H34F3N3O4 / Number of atoms: 72 / Formula weight: 533.582 / Formal charge: 0
Others

6m08

Type: non-polymer / PDB classification: HETAIN / Three letter code: BWL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M08
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 / PubChem / 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(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)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(cc2)C(F)(F)F)C(=O)\C=C(/O)[C@@H]3CCCN3C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)/C=C(/[C@@H]3CCCN3C(=O)O)\O

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InChI

InChI 1.03InChI=1S/C28H34F3N3O4/c1-3-32(4-2)16-17-33(26(36)18-25(35)24-6-5-15-34(24)27(37)38)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(29,30)31/h7-14,18,24,35H,3-6,15-17,19H2,1-2H3,(H,37,38)/b25-18-/t24-/m0/s1

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InChIKey

InChI 1.03GTFYUFYLBSPPRI-BUFPPZMGSA-N

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PDB entries

Showing all 1 items

PDB-6m08:
Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor.

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