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- ChemComp-1Y0: (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]ace... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Y0
NameName: (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide

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BIRD information

TypePeptide-like / Antagonist
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C30H43N5O4 / Number of atoms: 82 / Formula weight: 537.694 / Formal charge: 0
Others

4lge

MAA

CHG

1XW

1XY

Type: PEPTIDE-LIKE / PDB classification: ATOMP / Three letter code: 1Y0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LGE / Subcomponent: MAA, CHG, 1XW, 1XY
History
Create componentJul 30, 2013
Modify nameAug 22, 2013
Modify component comp-IDAug 22, 2013
Initial releaseAug 28, 2013
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(NC(C(=O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)C
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3C[CH]4C[CH]4N3C[CH]2C(=O)N[CH]5CCOc6ccccc56
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CC4CC4N3CC2C(=O)NC5CCOc6c5cccc6)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6)NC

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InChI

InChI 1.03InChI=1S/C30H43N5O4/c1-18(31-2)28(36)33-27(19-8-4-3-5-9-19)30(38)35-16-21-14-20-15-24(20)34(21)17-25(35)29(37)32-23-12-13-39-26-11-7-6-10-22(23)26/h6-7,10-11,18-21,23-25,27,31H,3-5,8-9,12-17H2,1-2H3,(H,32,37)(H,33,36)/t18-,20+,21+,23+,24-,25-,27-/m0/s1

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InChIKey

InChI 1.03OGTGKCOHYGILPQ-BBAYRLSSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1aS,4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
OpenEye OEToolkits 1.7.6(1aS,4S,6aR,7aS)-5-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,1a,3,4,6,6a,7,7a-octahydrocyclopropa[3,4]pyrrolo[3,5-b]pyrazine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4lge:
Crystal structure of clAP1 BIR3 bound to T3261256

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