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- ChemComp-SD6: [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: SD6
NameName: [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan- ...Name: [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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Chemical information

Composition
Formula: C25H44N3O8S / Number of atoms: 81 / Formula weight: 546.697 / Formal charge: 1
Others

8dgy

Type: non-polymer / PDB classification: HETAIN / Three letter code: SD6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DGY
History
Create componentJun 29, 2022
Initial releaseJul 6, 2022
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

CACTVS 3.385CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2CC3CCCCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S+](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)[S+](=O)(O)O)NC(=O)OC[C@@H]2C[C@H]2CC3CCCCC3

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InChI

InChI 1.06InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24+/m0/s1

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InChIKey

InChI 1.06PBWNADCYPGWHEB-UEYTUVLBSA-O

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PDB entries

Showing all 1 items

PDB-8dgy:
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution)

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