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- ChemComp-CRJ: N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULF... -

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Basic information

EntryDatabase: PDB chemical components / ID: CRJ
NameName: N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)eth
Synonyms: N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANESULFONYL)-2-[2,2,2-TR

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Chemical information

Composition
Formula: C20H22F4N4O4S / Number of atoms: 55 / Formula weight: 490.472 / Formal charge: 0
Others

2fq9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CRJ / Model coordinates PDB-ID: 2FQ9
History
Create componentJan 25, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C3NC(CS(=O)(=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C(F)(F)F)CC3
CACTVS 3.341Fc1ccc(cc1)[CH](N[CH](C[S](=O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC(=O)N2)C(=O)NC3(CC3)C#N)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(cc1)[C@H](N[C@@H](C[S](=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F

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InChI

InChI 1.03InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1

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InChIKey

InChI 1.03JLPXDVXMMYRTKN-ZOBUZTSGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
OpenEye OEToolkits 1.5.0(2R)-N-(1-cyanocyclopropyl)-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

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PDB entries

Showing all 1 items

PDB-2fq9:
Cathepsin S with nitrile inhibitor

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