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- BIRD-PRD_002133: (3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002133
StatusStatus: REF ONLY
Name(3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

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BIRD information

TypeCyclic peptide / Antagonist
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C42H50N8O8 / Formula weight: 794.895
OthersType: peptide-like
History
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

ACDLabs 12.01O=C(O)C3NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC)C)Cc4ccc(OCc1nnn(c1)CCCOc2ccc(cc2)C3)cc4)CCC5)Cc6ccccc6
CACTVS 3.385CN[CH](C)C(=O)N[CH]1Cc2ccc(OCc3cn(CCCOc4ccc(C[CH](NC(=O)[CH](Cc5ccccc5)NC(=O)[CH]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2
OpenEye OEToolkits 1.9.2CC(C(=O)NC1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)CC(NC(=O)C(NC(=O)C5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(OCc3cn(CCCOc4ccc(C[C@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H]1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC

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SYSTEMATIC NAME

ACDLabs 12.01(17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name) #

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PDB-4wvt:
Crystal structure of XIAP-BIR2 domain complexed with ligand bound

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