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- ChemComp-MZ6: N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZ6
NameName: N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-3-hydroxybenzamide

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Chemical information

Composition
Formula: C29H33N3O5S2 / Number of atoms: 72 / Formula weight: 567.719 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZ6 / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4c3
CACTVS 3.341CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3
OpenEye OEToolkits 1.5.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3
OpenEye OEToolkits 1.5.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4

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InChI

InChI 1.03InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1

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InChIKey

InChI 1.03OIOKJSPMDFSKEA-SQMFLSJESA-N

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SYSTEMATIC NAME

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

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PDB-2qi4:
Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease

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