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- ChemComp-L2X: (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2X
NameName: (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide
Synonyms: (2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide

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Chemical information

Composition
Formula: C28H29N3O5 / Number of atoms: 65 / Formula weight: 487.547 / Formal charge: 0
Others

8a4u

Type: non-polymer / PDB classification: HETAIN / Three letter code: L2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A4U
History
Create componentJun 14, 2022
Modify nameJun 14, 2022
Modify descriptorAug 22, 2022
Initial releaseJul 5, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1ccc(CCNC(=O)[CH]2O[CH]2C(=O)N[CH](Cc3ccccc3)C(=O)NCc4ccccc4)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NCc2ccccc2)NC(=O)C3C(O3)C(=O)NCCc4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(CCNC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4ccccc4)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCCc4ccc(cc4)O

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InChI

InChI 1.06InChI=1S/C28H29N3O5/c32-22-13-11-19(12-14-22)15-16-29-27(34)24-25(36-24)28(35)31-23(17-20-7-3-1-4-8-20)26(33)30-18-21-9-5-2-6-10-21/h1-14,23-25,32H,15-18H2,(H,29,34)(H,30,33)(H,31,35)/t23-,24-,25-/m0/s1

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InChIKey

InChI 1.06ZMZQYVMNDRBKLO-SDHOMARFSA-N

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PDB entries

Showing all 1 items

PDB-8a4u:
Crystal structure of human cathepsin L with CAA0225

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