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- ChemComp-59S: (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59S
NameName: (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide

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Chemical information

Composition
Formula: C29H42N4O6 / Number of atoms: 81 / Formula weight: 542.667 / Formal charge: 0
Others

7wo3

K3Z

VAL

LEU

ELF

Type: peptide-like / PDB classification: HETAIN / Three letter code: 59S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WO3 / Subcomponent: K3Z, VAL, LEU, ELF
History
Create componentFeb 2, 2022
Initial releaseApr 13, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(C=CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O)cc1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)C=Cc2ccc(cc2)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O)cc1
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)/C=C/c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1

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InChIKey

InChI 1.03ICHROBBMJKBDDC-SXDMNLNLSA-N

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PDB entries

Showing all 1 items

PDB-7wo3:
SARS-CoV-2 3CLpro

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