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MZ1 : Summary
Code
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MZ1
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One-letter code
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X
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Molecule name
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N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE
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Systematic names
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Formula
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C26 H28 F3 N3 O5 S2
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Formal charge
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0
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Molecular weight
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583.643 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)C(NC(=O)C)C)Cc2ccccc2)c3cc(F)c(F)cc3F |
SMILES
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CACTVS |
3.341 |
C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C |
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IUPAC InChI | InChI=1S/C26H28F3N3O5S2/c1-16(30-17(2)33)26(35)31-23(11-18-7-4-3-5-8-18)24(34)15-32(14-19-9-6-10-38-19)39(36,37)25-13-21(28)20(27)12-22(25)29/h3-10,12-13,16,23-24,34H,11,14-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,23-,24+/m0/s1 |
IUPAC InChI key | SQOYURLVDZJWFJ-VVMYJBMMSA-N |
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wwPDB Information |
Atom count
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67 (39 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-07-12
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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