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- ChemComp-FIW: (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]h... -

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Basic information

EntryDatabase: PDB chemical components / ID: FIW
NameName: (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C24H40N4O9S / Number of atoms: 78 / Formula weight: 560.661 / Formal charge: 0
Others

7t42

Type: non-polymer / PDB classification: HETAIN / Three letter code: FIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T42
History
Create componentDec 15, 2021
Initial releaseDec 22, 2021
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

ACDLabs 12.01O=C(C(C)C)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(C1)CN(C2)C(=O)C(C)C)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)OC2CC3(C2)CN(C3)C(=O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)C(C)C)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)OC2CC3(C2)CN(C3)C(=O)C(C)C

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InChI

InChI 1.03InChI=1S/C24H40N4O9S/c1-13(2)7-17(20(30)26-18(22(32)38(34,35)36)8-15-5-6-25-19(15)29)27-23(33)37-16-9-24(10-16)11-28(12-24)21(31)14(3)4/h13-18,22,32H,5-12H2,1-4H3,(H,25,29)(H,26,30)(H,27,33)(H,34,35,36)/t15-,17-,18-,22+/m0/s1

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InChIKey

InChI 1.03HTJCLKWRDFEDBR-ABXWHYIOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-7t42:
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c

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