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- ChemComp-GQU: (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQU
NameName: (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}- ...Name: (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C24H29F2N3O4 / Number of atoms: 62 / Formula weight: 461.502 / Formal charge: 0
Others

7d3i

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D3I
History
Create componentSep 23, 2020
Initial releaseOct 7, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Fc1cc(F)cc(CCC(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1
OpenEye OEToolkits 2.0.7c1c(cc(cc1F)F)CCC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)C=O

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)cc(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1
OpenEye OEToolkits 2.0.7c1c(cc(cc1F)F)CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O

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InChI

InChI 1.03InChI=1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,19-,20-,22-/m0/s1

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InChIKey

InChI 1.03ZUAZJPLYYVHKFN-NAFADOBPSA-N

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PDB entries

Showing all 1 items

PDB-7d3i:
Crystal structure of SARS-CoV-2 main protease in complex with MI-23

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