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- ChemComp-JG7: (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: JG7
NameName: (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C26H33ClF3N5O4S / Number of atoms: 73 / Formula weight: 604.085 / Formal charge: 0
Others

4bs6

Type: non-polymer / PDB classification: HETAIN / Three letter code: JG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BS6
History
Create componentJun 7, 2013
Initial releaseJun 18, 2014
Modify descriptorSep 5, 2014
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

ACDLabs 12.01FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
CACTVS 3.385CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[CH]3C[CH](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.9.2CCN1CCN(CC1)c2ccc(c(c2)Cl)S(=O)(=O)C3CC(N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.9.2[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)N5CCN(CC5)CC

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InChI

InChI 1.03InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1

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InChIKey

InChI 1.03XSYZXEOMVXQXMI-DJQPUNJJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4bs6:
MOUSE CATHEPSIN S WITH COVALENT LIGAND

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