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- ChemComp-712: 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 712
NameName: 3-({[(1R)-1-(4-fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(methylsulfonyl)amino]benzyl alpha-methyl-D-phenylalaninate

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Chemical information

Composition
Formula: C28H32FN3O5S / Number of atoms: 70 / Formula weight: 541.634 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 712 / Ideal coordinates details: Corina V3.40
History
Create componentMay 24, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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)(N(c1cc(cc(c1)COC(=O)C(N)(C)Cc2ccccc2)C(=O)NC(c3ccc(F)cc3)C)C)C
CACTVS 3.341C[CH](NC(=O)c1cc(COC(=O)[C](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)C(C)(Cc3ccccc3)N

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SMILES CANONICAL

CACTVS 3.341C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)[C@@](C)(Cc3ccccc3)N

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InChI

InChI 1.03InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1

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InChIKey

InChI 1.03PTQRJCCBUDSHTQ-WHLCRQNOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl alpha-methyl-D-phenylalaninate
OpenEye OEToolkits 1.5.0[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonyl-amino)phenyl]methyl (2R)-2-amino-2-methyl-3-phenyl-propanoate

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PDB-2ph6:
Crystal Structure of Human Beta Secretase Complexed with inhibitor

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