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- ChemComp-8B1: N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8B1
NameName: N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C31H47N5O4S / Number of atoms: 88 / Formula weight: 585.801 / Formal charge: 0
Others

5ufi

8AS

8AV

8AY

PPI

Type: peptide-like / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UFI / Subcomponent: 8AS, 8AV, 8AY, PPI
History
Create componentJan 17, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / BindingDB / PubChem / 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(CCN1CCOCC1)NCC(NC(C(NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCCC4
CACTVS 3.385CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)CCN3CCOCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)CCN3CCOCC3)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C31H47N5O4S/c1-4-28(37)33-25(19-30-34-24-11-10-23(21(2)3)18-27(24)41-30)31(39)35-26(22-8-6-5-7-9-22)20-32-29(38)12-13-36-14-16-40-17-15-36/h10-11,18,21-22,25-26H,4-9,12-17,19-20H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1

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InChIKey

InChI 1.03CNJKDQGPBAWNRY-IZZNHLLZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-(3-morpholin-4-ylpropanoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

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PDB entries

Showing all 1 items

PDB-5ufi:
DCN1 bound to DI-591

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