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- ChemComp-C28: N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: C28
NameName: N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide

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Chemical information

Composition
Formula: C19H26F4N4O4S / Number of atoms: 58 / Formula weight: 482.493 / Formal charge: 0
Others

2ft2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C28 / Model coordinates PDB-ID: 2FT2
History
Create componentFeb 3, 2006
Modify descriptorJun 4, 2011
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=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F
CACTVS 3.341NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CCOCC2)N[CH](c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F

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SMILES CANONICAL

CACTVS 3.341NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC2)N[C@@H](c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F

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InChI

InChI 1.03InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1

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InChIKey

InChI 1.03BJIKKEHGGYGGIX-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
OpenEye OEToolkits 1.5.0(2R)-N-[1-(aminomethyl)cyclopropyl]-3-morpholin-4-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

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PDB entries

Showing all 1 items

PDB-2ft2:
Human Cathepsin S with Inhibitor CRA-29728

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