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- ChemComp-XTP: benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrol... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTP
NameName: benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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Chemical information

Composition
Formula: C21H29N3O5 / Number of atoms: 58 / Formula weight: 403.472 / Formal charge: 0
Others

7lcs

Type: non-polymer / PDB classification: HETAIN / Three letter code: XTP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LCS
History
Create componentJan 13, 2021
Initial releaseJul 7, 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 12.01C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2ccccc2)=O)CCN3
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO

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InChI

InChI 1.03InChI=1S/C21H29N3O5/c25-12-17(11-16-8-9-22-19(16)26)23-20(27)18(10-14-6-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-5,14,16-18,25H,6-13H2,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03PJKBYKVMAKWNAK-BZSNNMDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 2.0.7(phenylmethyl) ~{N}-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-7lcs:
Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability

PDB-7tia:
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14

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