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- ChemComp-190: N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 190
NameName: N-{(1S)-1-(3-bromobenzyl)-4-[(4-bromophenyl)sulfonyl]-6-methyl-2-oxoheptyl}-2-(2,6-dimethylphenoxy)acetamide

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Chemical information

Composition
Formula: C31H37BrFNO5S / Number of atoms: 77 / Formula weight: 634.597 / Formal charge: 0
Others

1xl5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 190 / Model coordinates PDB-ID: 1XL5
History
Create componentOct 15, 2004
Modify descriptorJun 4, 2011
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 10.04Brc1cc(ccc1)CC(NC(=O)COc2c(cccc2C)C)C(O)CC(CC(C)C)S(=O)(=O)c3ccc(F)cc3
CACTVS 3.341CC(C)C[CH](C[CH](O)[CH](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)NC(Cc2cccc(c2)Br)C(CC(CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2cccc(c2)Br)[C@@H](C[C@H](CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C

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InChI

InChI 1.03InChI=1S/C31H37BrFNO5S/c1-20(2)15-27(40(37,38)26-13-11-25(33)12-14-26)18-29(35)28(17-23-9-6-10-24(32)16-23)34-30(36)19-39-31-21(3)7-5-8-22(31)4/h5-14,16,20,27-29,35H,15,17-19H2,1-4H3,(H,34,36)/t27-,28-,29+/m0/s1

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InChIKey

InChI 1.03RVHWPGAHEOLZNT-YTCPBCGMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R,4S)-1-(3-bromobenzyl)-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl}-2-(2,6-dimethylphenoxy)acetamide
OpenEye OEToolkits 1.5.0N-[(2S,3R,5S)-1-(3-bromophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxy-7-methyl-octan-2-yl]-2-(2,6-dimethylphenoxy)ethanamide

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PDB entries

Showing all 1 items

PDB-1xl5:
HIV-1 Protease in complex with amidhyroxysulfone

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