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- ChemComp-MZ5: (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLB... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZ5
NameName: (2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide

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Chemical information

Composition
Formula: C27H37N3O5S2 / Number of atoms: 74 / Formula weight: 547.73 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZ5 / Ideal coordinates details: Corina
History
Create componentJul 12, 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(NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(O)C(C)C
CACTVS 3.341CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.5.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.5.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3

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InChI

InChI 1.03InChI=1S/C27H37N3O5S2/c1-5-19(4)15-30(37(34,35)21-11-12-22-25(14-21)36-17-28-22)16-24(31)23(13-20-9-7-6-8-10-20)29-27(33)26(32)18(2)3/h6-12,14,17-19,23-24,26,31-32H,5,13,15-16H2,1-4H3,(H,29,33)/t19-,23-,24+,26-/m0/s1

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InChIKey

InChI 1.03FGPQFSNHIAFDDH-VSTDWJMWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide
OpenEye OEToolkits 1.5.0(2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-hydroxy-3-methyl-butanamide

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PDB-2qi3:
Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease

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