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- ChemComp-P9R: [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9R
NameName: [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl] ...Name: [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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Chemical information

Composition
Formula: C25H42N3O8S / Number of atoms: 79 / Formula weight: 544.681 / Formal charge: 1
Others

8czu

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CZU
History
Create componentMay 26, 2022
Initial releaseJun 22, 2022
External linksUniChem / ChemSpider / 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]3CC=NC3=O)[CH](O)[S+](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CC=NC1=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]3CC=NC3=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]1CC=NC1=O)[C@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[C@@H]2CC3CCCCC3

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InChI

InChI 1.03InChI=1S/C25H40N3O8S/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/h9,15-21,24,31H,3-8,10-14H2,1-2H3,(H2-2,27,28,30,32,33,34,35)/q-1/p+2/t17-,18-,19+,20-,21-,24+/m0/s1

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InChIKey

InChI 1.03UNYDBHQZGVQZAY-KAXVZBFOSA-P

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PDB entries

Showing all 1 items

PDB-8czu:
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d

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