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- ChemComp-N63: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifl... -

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Basic information

EntryDatabase: PDB chemical components / ID: N63
NameName: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

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Chemical information

Composition
Formula: C22H30F3N3O8S / Number of atoms: 67 / Formula weight: 553.549 / Formal charge: 0
Others

7tiz

Type: non-polymer / PDB classification: HETAIN / Three letter code: N63 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TIZ
History
Create componentJan 19, 2022
Initial releaseMay 4, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1cccc(c1)C(F)(F)F)C(=O)N[CH](C[CH]2CCNC2=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)OCc2cccc(c2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1cccc(c1)C(F)(F)F)C(=O)N[C@@H](C[C@@H]2CCNC2=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)OCc2cccc(c2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1

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InChIKey

InChI 1.03SOKKEQHRVRNCKI-YQASGENESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[3-(trifluoromethyl)phenyl]methoxycarbonylamino]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-7tiz:
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63

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