0QS/PRD_000361

GEM-DIOL INHIBITOR PD-135.040

Created: 2008-09-14
Last modified:  2021-03-13

0QS/PRD_000361 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1OD1.

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Chemical Details

Formal Charge1
Atom Count110
Chiral Atom Count3
Bond Count113
Aromatic Bond Count11
2D diagram of 0QS
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Chemical Component Summary

NameGEM-DIOL INHIBITOR PD-135.040
SynonymsPD-135,040
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-5-cyclohexyl-2,2-difluoro-3,3-dihydroxy-N-(2-morpholin-4-ylethyl)pentanamide
FormulaC36 H56 F2 N7 O8 S
Molecular Weight784.934
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NCCN2CCOCC2)Cc3[nH+]cnc3)Cc4ccccc4)C(C)(C)C
SMILESCACTVS3.370CC(C)(C)[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NCCN4CCOCC4
SMILESOpenEye OEToolkits1.7.0CC(C)(C)S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(CC3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O
Canonical SMILESCACTVS3.370 CC(C)(C)[S](=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NCCN4CCOCC4
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O
InChIInChI1.03 InChI=1S/C36H55F2N7O8S/c1-34(2,3)54(51,52)44-29(20-25-10-6-4-7-11-25)32(47)42-28(22-27-23-39-24-41-27)31(46)43-30(21-26-12-8-5-9-13-26)36(49,50)35(37,38)33(48)40-14-15-45-16-18-53-19-17-45/h4,6-7,10-11,23-24,26,28-30,44,49-50H,5,8-9,12-22H2,1-3H3,(H,39,41)(H,40,48)(H,42,47)(H,43,46)/p+1/t28-,29-,30-/m0/s1
InChIKeyInChI1.03 RRJUDVVMLCYZDV-DTXPUJKBSA-O

Related Resource References

Resource NameReference
PubChem 53389257