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- ChemComp-FWI: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}car... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FWI
NameName: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C23H38N4O10S / Number of atoms: 76 / Formula weight: 562.634 / Formal charge: 0
Others

7t41

Type: non-polymer / PDB classification: HETAIN / Three letter code: FWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T41
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 12.01CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1
CACTVS 3.385CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=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]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1

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InChIKey

InChI 1.03WDYXMIZDWOFVQK-HTCLRFROSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 2 items

PDB-7t41:
Structure of MERS 3CL protease in complex with inhibitor 14c

PDB-7t4b:
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c

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