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- ChemComp-P9F: (2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9F
NameName: (2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Synonyms: (2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C25H29ClN2O5 / Number of atoms: 62 / Formula weight: 472.961 / Formal charge: 0
Others

8b4t

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B4T
History
Create componentOct 4, 2022
Initial releaseOct 4, 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 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)Oc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(cc3)Cl

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InChI

InChI 1.06InChI=1S/C25H29ClN2O5/c26-19-11-13-20(14-12-19)33-25(32)28-21(15-17-7-3-1-4-8-17)23(29)27-22(24(30)31)16-18-9-5-2-6-10-18/h2,5-6,9-14,17,21-22H,1,3-4,7-8,15-16H2,(H,27,29)(H,28,32)(H,30,31)/t21-,22-/m0/s1

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InChIKey

InChI 1.06XQAHEQBJBQAMLZ-VXKWHMMOSA-N

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PDB entries

Showing all 1 items

PDB-8b4t:
Human cathepsin B in complex with the carbamate inhibitor 7

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