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- ChemComp-MUW: N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HY... -

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Basic information

EntryDatabase: PDB chemical components / ID: MUW
NameName: N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(isobutyl)amino]-6-hydroxyhexyl}-nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide

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Chemical information

Composition
Formula: C34H46N4O6S / Number of atoms: 91 / Formula weight: 638.817 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MUW / Ideal coordinates details: Corina V3.40
History
Create componentJun 4, 2007
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 10.04O=C(OC)NC(C(=O)NCCCCC(N(S(=O)(=O)c1ccc(cc1)CN)CC(C)C)CO)C(c2ccccc2)c3ccccc3
CACTVS 3.341COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
OpenEye OEToolkits 1.5.0CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN

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SMILES CANONICAL

CACTVS 3.341COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
OpenEye OEToolkits 1.5.0CC(C)C[N@@]([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN

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InChI

InChI 1.03InChI=1S/C34H46N4O6S/c1-25(2)23-38(45(42,43)30-19-17-26(22-35)18-20-30)29(24-39)16-10-11-21-36-33(40)32(37-34(41)44-3)31(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,31-32,39H,10-11,16,21-24,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32-/m0/s1

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InChIKey

InChI 1.03MIZXPWSGOFJDNM-NYDCQLBNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-6-hydroxyhexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
OpenEye OEToolkits 1.5.0methyl N-[(2S)-1-[[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxy-hexyl]amino]-1-oxo-3,3-diphenyl-propan-2-yl]carbamate

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PDB entries

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PDB-2q3k:
Crystal Structure of Lysine Sulfonamide Inhibitor Reveals the Displacement of the Conserved Flap Water Molecule in HIV-1 Protease

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