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- ChemComp-H8S: N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8S
NameName: N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide

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Chemical information

Composition
Formula: C28H42N4O3S / Number of atoms: 78 / Formula weight: 514.723 / Formal charge: 0
Others

6ds3
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DS3
History
Create componentJun 15, 2018
Initial releaseJun 2, 2021
External linksUniChem / ChemSpider / 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 12.01C(c1ccc3c(c1)sc(CC(NC(=O)CC)C(NC(C2CCCCC2)CNC(=O)C(C)C)=O)n3)(C)C
CACTVS 3.385CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)C(C)C)C3CCCCC3
OpenEye OEToolkits 2.0.6CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C(C)C)C3CCCCC3

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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)C(C)C)C3CCCCC3
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3

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InChI

InChI 1.03InChI=1S/C28H42N4O3S/c1-6-25(33)30-22(15-26-31-21-13-12-20(17(2)3)14-24(21)36-26)28(35)32-23(16-29-27(34)18(4)5)19-10-8-7-9-11-19/h12-14,17-19,22-23H,6-11,15-16H2,1-5H3,(H,29,34)(H,30,33)(H,32,35)/t22-,23+/m0/s1

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InChIKey

InChI 1.03NIZDKPYPZUWWHC-XZOQPEGZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-6xol:
DCN1 bound to DI-1548

PDB-6xoo:
DCN1 bound to DI-1859

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