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- ChemComp-H8V: (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8V
NameName: (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide

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Chemical information

Composition
Formula: C33H51N5O4S / Number of atoms: 94 / Formula weight: 613.854 / Formal charge: 0
Others

6dsm
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DSM
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 12.01CC(c3ccc4nc(CC(NC(=O)CC)C(NC(C1CCCCC1)CNC(=O)C(CCN2CCOCC2)C)=O)sc4c3)C
CACTVS 3.385CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)[CH](C)CCN3CCOCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C(C)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)[C@H](C)CCN3CCOCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)[C@H](C)CCN3CCOCC3)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C33H51N5O4S/c1-5-30(39)35-27(20-31-36-26-12-11-25(22(2)3)19-29(26)43-31)33(41)37-28(24-9-7-6-8-10-24)21-34-32(40)23(4)13-14-38-15-17-42-18-16-38/h11-12,19,22-24,27-28H,5-10,13-18,20-21H2,1-4H3,(H,34,40)(H,35,39)(H,37,41)/t23-,27+,28-/m1/s1

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InChIKey

InChI 1.03IHTCRVFPLWRGCT-KEKPKEOLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
OpenEye OEToolkits 2.0.6(2~{R})-~{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-4-morpholin-4-yl-butanamide

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PDB entries

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PDB-6xom:
DCN1 bound to 8

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