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- ChemComp-8Y0: (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8Y0
NameName: (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine

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Chemical information

Composition
Formula: C41H51F3N6O5 / Number of atoms: 106 / Formula weight: 764.876 / Formal charge: 0
Others

5wr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8Y0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WR0
History
Create componentNov 6, 2017
Initial releaseNov 22, 2017
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCCC=CC(=O)C=NCC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCC/C=C/C(=O)/C=N/CC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+

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InChIKey

InChI 1.03XTXBLKQONYTAIB-ABCDOUFNSA-N

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PDB entries

Showing all 1 items

PDB-5wr0:
Huisgen cycloaddition for PPARg-LBD labeling by soaking method

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