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- ChemComp-1YH: (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YH
NameName: (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

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BIRD information

TypePeptide-like / Antagonist
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H43N5O4 / Number of atoms: 81 / Formula weight: 525.683 / Formal charge: 0
Others

4lgu

MAA

CHG

1Y4

1XY

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1YH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LGU / Subcomponent: MAA, CHG, 1Y4, 1XY
History
Create componentAug 2, 2013
Other modificationAug 5, 2013
Modify component comp-IDAug 22, 2013
Initial releaseAug 28, 2013
Modify internal typeDec 13, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)C
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCOc5ccccc45
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cccc5)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5c4cccc5)NC

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InChI

InChI 1.03InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1

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InChIKey

InChI 1.03GIAUJOMDUOPYLU-XFCBJTKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
OpenEye OEToolkits 1.7.6(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4lgu:
Crystal structure of clAP1 BIR3 bound to T3226692

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