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- ChemComp-1BG: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BG
NameName: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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: C30H45N5O3 / Number of atoms: 83 / Formula weight: 523.71 / Formal charge: 0
Others

4hy4

MAA

CHG

1Y4

1Y5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HY4 / Subcomponent: MAA, CHG, 1Y4, 1Y5
History
Create componentNov 26, 2012
Initial releaseJan 25, 2013
Modify subcomponent listJul 31, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCCc5ccccc45
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCCc5c4cccc5)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]4CCCc5ccccc45
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]4CCCc5c4cccc5)NC

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InChI

InChI 1.03InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1

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InChIKey

InChI 1.03STMKHYWFPMLFAV-PWZZVKMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-4hy4:
Crystal structure of cIAP1 BIR3 bound to T3170284

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