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- ChemComp-HUO: (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUO
NameName: (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl- ...Name: (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

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Chemical information

Composition
Formula: C33H41N5O6S / Number of atoms: 86 / Formula weight: 635.774 / Formal charge: 0
Others

7e19

Type: non-polymer / PDB classification: HETAIN / Three letter code: HUO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E19
History
Create componentFeb 2, 2021
Initial releaseJun 23, 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

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C(=O)c3sc4ccccc4n3
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c3sc4ccccc4n3
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1

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InChIKey

InChI 1.03KSCRVOKQPYZBHZ-IXPOFIJOSA-N

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PDB entries

Showing all 1 items

PDB-7e19:
Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5

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