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- ChemComp-ZL7: (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZL7
NameName: (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)

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Chemical information

Composition
Formula: C23H31F4N3O5S / Number of atoms: 67 / Formula weight: 537.568 / Formal charge: 0
Others

7mng

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZL7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MNG
History
Create componentMay 4, 2021
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
CACTVS 3.385CC[CH](NC(=O)[CH](C[S](=O)(=O)CC1CC1)N[CH](c2ccc(F)cc2)C(F)(F)F)[CH](O)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7CCC(C(C(=O)NC1CC1)O)NC(=O)C(CS(=O)(=O)CC2CC2)NC(c3ccc(cc3)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC[C@H](NC(=O)[C@H](C[S](=O)(=O)CC1CC1)N[C@@H](c2ccc(F)cc2)C(F)(F)F)[C@@H](O)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7CC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c3ccc(cc3)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1

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InChIKey

InChI 1.03DXQKITXDEYCCEL-HAGHYFMRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{R},3~{S})-~{N}-cyclopropyl-3-[[(2~{R})-3-(cyclopropylmethylsulfonyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxidanyl-pentanamide

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PDB entries

Showing all 1 items

PDB-7mng:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy)

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