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- ChemComp-WRH: methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: WRH
NameName: methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
Synonyms: CA-074 methyl ester (bound)

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Chemical information

Composition
Formula: C19H33N3O6 / Number of atoms: 61 / Formula weight: 399.482 / Formal charge: 0
Others

8oza

Type: non-polymer / PDB classification: HETAIN / Three letter code: WRH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OZA
History
Create componentMay 17, 2023
Initial releaseJul 5, 2023
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

CACTVS 3.385CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(=O)OC
OpenEye OEToolkits 2.0.7CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC
OpenEye OEToolkits 2.0.7CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)O

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InChI

InChI 1.06InChI=1S/C19H33N3O6/c1-5-9-20-17(25)14(23)11-15(24)21-16(12(3)6-2)18(26)22-10-7-8-13(22)19(27)28-4/h12-14,16,23H,5-11H2,1-4H3,(H,20,25)(H,21,24)/t12-,13-,14-,16-/m0/s1

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InChIKey

InChI 1.06BPKXMNJKFGYWKB-YXWQFLTLSA-N

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PDB entries

Showing all 1 items

PDB-8oza:
Human cathepsin L in complex with covalently bound CA-074 methyl ester

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