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- ChemComp-P9U: (2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9U
NameName: (2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Synonyms: (2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C41H44ClN3O6 / Number of atoms: 95 / Formula weight: 710.258 / Formal charge: 0
Others

8b5f

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B5F
History
Create componentOct 4, 2022
Initial releaseOct 4, 2023
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 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(Cc2ccccc2)C(=O)Nc3ccc(cc3Cl)OC(=O)NC(CC4CCCCC4)C(=O)NC(Cc5ccccc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(c(c3)Cl)NC(=O)C(Cc4ccccc4)Cc5ccccc5

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InChI

InChI 1.06InChI=1S/C41H44ClN3O6/c42-34-27-33(21-22-35(34)43-38(46)32(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29)51-41(50)45-36(25-30-17-9-3-10-18-30)39(47)44-37(40(48)49)26-31-19-11-4-12-20-31/h1-2,4-8,11-16,19-22,27,30,32,36-37H,3,9-10,17-18,23-26H2,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t36-,37-/m0/s1

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InChIKey

InChI 1.06YPHQKMBBCYVKBP-BCRBLDSWSA-N

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PDB entries

Showing all 1 items

PDB-8b5f:
Human cathepsin B in complex with the carbamate inhibitor 31

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